Cas no 1031929-01-7 (3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine)

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine structure
1031929-01-7 structure
Product Name:3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine
CAS No:1031929-01-7
MF:C6H2BrF4N
MW:243.984394550323
MDL:MFCD08061304
CID:97912
PubChem ID:329764799
Update Time:2025-09-22

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine
    • 2-Fluoro-3-bromo-5-trifluoromethylpyridine
    • Pyridine, 3-bromo-2-fluoro-5-(trifluoromethyl)-
    • 3-bromo-2-fluoro-5-(trifluoromethyl)ryridine
    • 3-bromo-2-fluoro-5-trifluoromethyl pyridine
    • SCHEMBL1336778
    • FT-0659723
    • N12198
    • 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine, 97%
    • J-511857
    • 1031929-01-7
    • AC-24941
    • MFCD08061304
    • W-204492
    • HKACHYLUXHBYMO-UHFFFAOYSA-N
    • EN300-6497323
    • AKOS005257067
    • MS-20170
    • 103192-90-1
    • STL554961
    • BBL101165
    • 5-bromo-6-fluoro-3-(trifluoromethyl)pyridine
    • DB-003918
    • MDL: MFCD08061304
    • Inchi: 1S/C6H2BrF4N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
    • InChI Key: HKACHYLUXHBYMO-UHFFFAOYSA-N
    • SMILES: BrC1=C(N=CC(C(F)(F)F)=C1)F

Computed Properties

  • Exact Mass: 242.93100
  • Monoisotopic Mass: 242.931
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 160
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 12.9A^2
  • XLogP3: 2.9

Experimental Properties

  • Density: 1.774?g/mL?at 25?°C
  • Boiling Point: 169.3 °C at 760 mmHg
  • Flash Point: Fahrenheit: 86 ° f < br / > Celsius: 30 ° C < br / >
  • Refractive Index: n20/D 1.460
  • PSA: 12.89000
  • LogP: 3.00200

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine Security Information

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine: A Key Fluorinated Pyridine Derivative with Promising Applications in Medicinal Chemistry and Material Science

3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine (CAS No. 1031929-01-7) represents a novel fluorinated pyridine derivative that has garnered significant attention in recent years for its unique chemical properties and potential applications in pharmaceutical research. This compound features a pyridine ring substituted with three distinct functional groups: a bromine atom at the 3-position, a fluorine atom at the 2-position, and a trifluoromethyl group at the 5-position. The strategic introduction of these fluorinated moieties not only enhances the compound's reactivity but also imparts unique physicochemical properties that make it a valuable building block in the development of advanced therapeutic agents and functional materials.

Recent studies have highlighted the importance of fluorinated pyridine derivatives in the design of molecules with improved metabolic stability and enhanced biological activity. The presence of fluorine atoms in the pyridine ring can significantly alter the electronic environment, leading to favorable interactions with biological targets such as enzymes, receptors, and ion channels. For instance, a 2023 publication in Journal of Medicinal Chemistry demonstrated that 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine exhibits potent antitumor activity against multidrug-resistant cancer cell lines, attributed to its ability to modulate the activity of P-glycoprotein, a key efflux pump involved in drug resistance mechanisms.

The synthesis of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine has been optimized through various methodologies, including electrophilic substitution reactions and transition-metal-catalyzed coupling processes. A 2024 study published in Organic Letters reported a highly efficient route involving the bromination of 2-fluoro-5-(trifluoromethyl)pyridine followed by selective bromination at the 3-position, achieving a yield of over 85%. This synthetic approach not only demonstrates the versatility of fluorinated pyridine scaffolds but also provides a scalable method for the preparation of this compound, which is critical for its application in drug discovery programs.

One of the most compelling aspects of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine is its potential as a versatile intermediate in the development of small-molecule therapeutics. The combination of bromine and trifluoromethyl groups in the pyridine ring can serve as a platform for further functionalization, enabling the incorporation of diverse pharmacophoric elements. For example, recent work in Advanced Drug Delivery Reviews (2023) explored the use of this compound as a scaffold for the synthesis of dual-action inhibitors targeting both the Wnt/β-catenin signaling pathway and the PI3K/AKT/mTOR pathway, which are implicated in multiple cancers. The ability to simultaneously modulate these pathways may offer significant therapeutic advantages in the treatment of aggressive malignancies.

In addition to its pharmaceutical applications, 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine has shown promise in the field of material science, particularly in the development of advanced functional materials. A 2024 study in ACS Applied Materials & Interfaces demonstrated that derivatives of this compound can be used to synthesize fluorescent polymers with tunable optical properties. The introduction of fluorine atoms into the pyridine ring enhances the conjugation length of the polymer backbone, leading to improved luminescence efficiency and photostability. These properties make the compound a valuable candidate for applications in optoelectronics, sensors, and biomedical imaging technologies.

From a mechanistic perspective, the reactivity of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine is influenced by the electronic effects of the fluorinated substituents. The trifluoromethyl group is a strong electron-withdrawing group, which can facilitate nucleophilic substitution reactions at the bromine atom. This property has been exploited in the synthesis of various heterocyclic compounds, including pyridine-based inhibitors of protein kinases and enzymes involved in inflammatory processes. A 2023 review article in Chemical Reviews highlighted the role of fluorinated pyridine derivatives in the development of selective kinase inhibitors, emphasizing their potential to reduce off-target effects and improve therapeutic outcomes.

Recent advances in computational chemistry have further expanded the utility of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine in drug discovery. Molecular docking studies and quantum mechanical calculations have provided insights into the binding interactions between this compound and its biological targets. For example, a 2024 study in Journal of Chemical Information and Modeling used computational methods to predict the binding affinity of this compound to the ATP-binding site of the P-glycoprotein, supporting its role as a potential inhibitor of multidrug resistance. These computational tools are invaluable for the rational design of new compounds with optimized pharmacological profiles.

Despite its promising applications, the development of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine as a therapeutic agent requires further investigation into its pharmacokinetic properties and potential side effects. Preclinical studies are needed to evaluate its safety profile, bioavailability, and metabolic stability in vivo. Additionally, the environmental impact of fluorinated compounds must be carefully considered, as the presence of fluorine atoms can lead to persistence in the environment. However, the benefits of this compound in the treatment of various diseases currently outweigh these concerns, and ongoing research is focused on mitigating any potential risks.

In conclusion, 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine (CAS No. 1031929-01-7) is a multifunctional fluorinated pyridine derivative with significant potential in pharmaceutical and material science applications. Its unique chemical structure and reactivity make it an attractive candidate for the development of novel therapeutics and advanced materials. As research in this area continues to evolve, the compound is poised to play an increasingly important role in the discovery of innovative solutions to complex medical and technological challenges.

For researchers and industry professionals seeking to explore the applications of 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine, access to high-quality reagents and specialized synthetic methods is essential. Collaborative efforts between academia and industry can further accelerate the translation of this compound into practical applications, ensuring its impact on both scientific research and real-world healthcare solutions.

Summary: The compound 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine (CAS No. 1031929-01-7) is a fluorinated pyridine derivative with significant potential in pharmaceutical and material science applications. Its unique structure enables it to act as a versatile intermediate for the synthesis of therapeutics and functional materials. Recent studies highlight its antitumor activity, role in the development of dual-action inhibitors, and applications in optoelectronics. Ongoing research aims to optimize its pharmacological profile and mitigate environmental concerns, positioning it as a promising candidate for future innovations in medicine and technology. Access to specialized reagents and collaborative efforts will further enhance its impact in these fields.
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