CAS 654-70-6|5-Amino-2-cyanobenzotrifluoride|4-amino-2-(trifluoromethyl)benzonitrile|4-amino-2-(trifluoromethyl)benzonitrile|5-Amino-2-cyanobenzotrifluoride|4-Cyano-3-(trifluoromethyl)aniline|4-Amin...

General Information

Structure

Molecular Formula

C₈H₅F₃N₂

Molecular Mass

186.1339096

Exact Mass

186.04048283

Charge

InChI

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

InChIKey

PMDYLCUKSLBUHO-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1C(F)(F)F)N

Isomeric Smiles

c1(ccc(c(c1)C(F)(F)F)C#N)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.8782569

LogD (pH = 7.4)

1.8782644

Log P

1.8782645

Molar Refractivity

42.4537

Polarizability

14.532835

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

5-Amino-2-cyanobenzotrifluoride5-Amino-2-cyanobenzotrifluoride4-Cyano-3-(trifluoromethyl)aniline4-Amino-2-(trifluoromethyl)benzonitrile 98%4-Amino-α,α,α-trifluoro-o-tolunitrile2-Trifluoromethyl-4-aminobenzonitrile4-Amino-2-(trifluoromethyl)benzonitrile4-Amino-2-(trifluoromethyl)benzonitrile4-氨基-2-(三氟甲基)苯甲腈4-Cyano-3-trifluoromethylaniline4-氰基-3-三氟甲基苯胺4-amino-2-(trifluoromethyl)benzonitrile4-Cyano-3-trifluoromethylaniline4-Amino-2-trifluoromethylbenzonitrile

IUPAC Traditional name

4-amino-2-(trifluoromethyl)benzonitrile

IUPAC name

4-amino-2-(trifluoromethyl)benzonitrile

Names and Identifiers

Registration numbers

PubChem SID

24882442160970150

CAS Number

654-70-6

EC Number

000-000-0