1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C7H4F3N3/c8-7(9,10)5-1-4(12)3-13-6(5)2-11/h1,3H,12H2

2.1.3 InChI Key

WLMSCOVORZUSNW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC(=C1C(F)(F)F)C#N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 573762-62-6

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

3. 5-amino-3-(trifluoromethyl)-2-pyridinecarbonitrile

4. Mfcd17010171

5. 5-amino-2-cyano-3-trifluoromethylpyridine

6. 5-amino-3-(trifluromethyl) Picolinonitrile

7. Schembl909269

8. Dtxsid90543138

9. Amy16499

10. Bcp10064

11. Zinc34080370

12. Akos022186033

13. Cs-w019785

14. Ds-7863

15. Mb69401

16. Da-38030

17. Sy076270

18. 2-cyano-3-(trifluoromethyl)-5-aminopyridine

19. 2-cyano-3-trifluoromethyl-5-(amino)pyridine

20. Ft-0699827

21. A857914

22. 5-amino-2-cyano-3-(trifluoromethyl)pyridine; 5-amino-3-(trifluoromethyl)2-cyanopyridine;5-amino-3-(trifluoromethyl)picolinonitrile

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₄F₃N₃
Molecular Weight	187.12 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	187.03573163 g/mol
Monoisotopic Mass	187.03573163 g/mol
Topological Polar Surface Area	62.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	229
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 573762-62-6