1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile

2.1.2 InChI

InChI=1S/C7H2F3N3O2/c8-7(9,10)5-1-4(13(14)15)3-12-6(5)2-11/h1,3H

2.1.3 InChI Key

IDGUNYFTVCEPGA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC(=C1C(F)(F)F)C#N)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 573762-57-9

2. 5-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile

3. 5-nitro-3-trifluoromethylpyridine-2-carbonitrile

4. 5-nitro-3-trifluoromethyl-pyridine-2-carbonitrile

5. 2-cyano-5-nitro-3-trifluoromethylpyridine

6. 2-cyano-5-nitro-3-(trifluoromethyl)pyridine

7. Schembl909161

8. Schembl18393067

9. Dtxsid401228996

10. Amy24244

11. Mfcd11848363

12. Zinc95929985

13. Sy129081

14. 2-cyano-3-(trifluoromethyl)-5-nitropyridine

15. Cs-0435878

16. Ft-0687554

17. A24666

18. F31301

19. 5-nitro-3-trifluoromethyl Pyridine-2-carbonitrile

20. 5-nitro-3-(trifluoromethyl)-2-pyridinecarbonitrile

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₂F₃N₃O₂
Molecular Weight	217.10 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	82.5
Heavy Atom Count	15
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 573762-57-9