1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H

2.1.3 InChI Key

NQNLQGJLAVDALO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 951753-87-0

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

3. 5-isothiocyanato-3-(trifluoromethyl)-picolinonitrile

4. Mfcd18382742

5. Schembl908840

6. Amy36913

7. At17809

8. Ac-31087

9. As-84072

10. Sy129080

11. Db-203271

12. (5-isothiocyanato-3-(trifluoromethyl)picolinonitrile)

13. 2-cyano-5-(isothiocyanato)-3-(trifluoromethyl)pyridine

14. 5-isothiocyanato-3-trifluoromethylpyridine-2-carbonitrile

15. 5-isothiocyanato-3-(trifluoromethyl)-2-pyridinecarbonitrile

2.3 Create Date

2008-11-03

3 Chemical and Physical Properties

Molecular Formula	C₈H₂F₃N₃S
Molecular Weight	229.18 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	81.1
Heavy Atom Count	15
Formal Charge	0
Complexity	326
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

951753-87-0