Cas no 821777-18-8 (Benzonitrile, 4-(propylamino)-2-(trifluoromethyl)-)
821777-18-8 structure
Product Name:Benzonitrile, 4-(propylamino)-2-(trifluoromethyl)-
CAS No:821777-18-8
MF:C11H11F3N2
MW:228.213652849197
CID:697258
PubChem ID:11424698
Update Time:2025-04-19
Benzonitrile, 4-(propylamino)-2-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-(propylamino)-2-(trifluoromethyl)-
- 4-(propylamino)-2-(trifluoromethyl)benzonitrile
- DTXSID60465459
- SCHEMBL3057215
- 821777-18-8
-
- Inchi： 1S/C11H11F3N2/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6,16H,2,5H2,1H3
- InChI Key： UBZLJHZRVUQKNA-UHFFFAOYSA-N
- SMILES： FC(C1=C(C#N)C=CC(=C1)NCCC)(F)F
Computed Properties
- Exact Mass: 228.08743285g/mol
- Monoisotopic Mass: 228.08743285g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 266
- 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
- XLogP3: 3.4
- Topological Polar Surface Area: 35.8?2
Benzonitrile, 4-(propylamino)-2-(trifluoromethyl)- Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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