CAS 327-74-2|4-amino-3-(trifluoromethyl)benzonitrile|2-Amino-5-cyanobenzotrifluoride 99%|4-amino-3-(trifluoromethyl)benzonitrile|2-Amino-5-cyanobenzotrifluoride|4-Cyano-2-(trifluoromethyl)aniline|4-...

General Information

Structure

Molecular Formula

C₈H₅F₃N₂

Molecular Mass

186.1339096

Exact Mass

186.04048283

Charge

InChI

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

InChIKey

MWLZJOBGDXBMBP-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c(c1)C(F)(F)F)N

Isomeric Smiles

C(c1c(ccc(c1)C#N)N)(F)(F)F

Calculated Properties

JChem

Acid pKa

18.090666

H Acceptors

H Donor

LogD (pH = 5.5)

1.878264

LogD (pH = 7.4)

1.8782645

Log P

1.8782645

Molar Refractivity

42.4537

Polarizability

14.532635

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-amino-3-(trifluoromethyl)benzonitrile

Synonyms

4-Cyano-2-(trifluoromethyl)aniline2-Amino-5-cyanobenzotrifluoride 99%2-Amino-5-cyanobenzotrifluoride4-Amino-3-(trifluoromethyl)benzonitrile4-Amino-3-trifluoromethylbenzonitrile4-氨基-3-(三氟甲基)苯甲腈2-Amino-5-cyanobenzotrifluoride4-amino-3-(trifluoromethyl)benzonitrile

IUPAC Traditional name

4-amino-3-(trifluoromethyl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID