CAS 49674-28-4

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Also known as: 49674-28-4, 3-amino-5-trifluoromethylbenzonitrile, Benzonitrile, 3-amino-5-(trifluoromethyl)-, 3-amino-5-cyanobenzotrifluoride, 3-amino-5-trifluoromethyl-benzonitrile, Schembl324895

Molecular Formula

C₈H₅F₃N₂

Molecular Weight

186.13 g/mol

InChI Key

UMUDGXVSXIXLCF-UHFFFAOYSA-N

1 2D Structure

CAS 49674-28-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-5-(trifluoromethyl)benzonitrile

2.1.2 InChI

InChI=1S/C8H5F3N2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3H,13H2

2.1.3 InChI Key

UMUDGXVSXIXLCF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 49674-28-4

2. 3-amino-5-trifluoromethylbenzonitrile

3. Benzonitrile, 3-amino-5-(trifluoromethyl)-

4. 3-amino-5-cyanobenzotrifluoride

5. 3-amino-5-trifluoromethyl-benzonitrile

6. Schembl324895

7. Cis-(+)-hydroxy Lactum

8. Dtxsid101278342

9. Mfcd09955455

10. Zinc21981693

11. Trans-3-amino-5-cyanobenzotrifluoride

12. Akos006311949

13. Cs-w006032

14. Gs-3828

15. 3-amino-5-(trifluoromethyl)-benzonitrile

16. Db-024334

17. Db-071029

18. Ft-0687064

19. A871755

20. As-813/43501990

21. J-511659

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₅F₃N₂
Molecular Weight	186.13 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.8
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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