Cas no 78070-19-6 ( )
structure
Product Name:
CAS No:78070-19-6
MF:C17H15F3N4O4
MW:396.320614099503
CID:984033
PubChem ID:287765
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- 1-(2,4-dinitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
- 1-(2',4'-dinitrophenyl)-4-(3"
- AC1Q4K38
- AG-J-83014
- AR-1B0240
- CTK5E5350
- KST-1B8631
- NSC147894
- NSC-147894
- DTXSID70302003
- NSC 147894
- 1-(2,4-Dinitrophenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
- 78070-19-6
-
-
- Inchi： 1S/C17H15F3N4O4/c18-17(19,20)12-2-1-3-13(10-12)21-6-8-22(9-7-21)15-5-4-14(23(25)26)11-16(15)24(27)28/h1-5,10-11H,6-9H2
- InChI Key： LXVGWGHRZBJQMX-UHFFFAOYSA-N
- SMILES： FC(C1=CC=CC(=C1)N1CCN(C2C=CC(=CC=2[N+](=O)[O-])[N+](=O)[O-])CC1)(F)F
Computed Properties
- Exact Mass: 396.10465
- Monoisotopic Mass: 396.10453946g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 28
- Rotatable Bond Count: 2
- Complexity: 572
- 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: 4.2
- Topological Polar Surface Area: 98.1?2
Experimental Properties
- PSA: 92.76
- LogP: 5.02480
Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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