CAS 146070-34-0|2-fluoro-4-(trifluoromethyl)benzonitrile|2-Fluoro-4-(trifluoromethyl)benzonitrile|2-fluoro-4-(trifluoromethyl)benzonitrile|2-Fluoro-4-(trifluoromethyl)benzonitrile 97%|4-Cyano-3-fluo...

General Information

Structure

Molecular Formula

C₈H₃F₄N

Molecular Mass

189.1097328

Exact Mass

189.02016198

Charge

InChI

InChI=1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

InChIKey

JLTYVTXTSOYXMX-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1F)C(F)(F)F

Isomeric Smiles

Fc1cc(ccc1C#N)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8498924

LogD (pH = 7.4)

2.8498924

Log P

2.8498924

Molar Refractivity

37.9697

Polarizability

13.272232

Polar Surface Area

23.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-fluoro-4-(trifluoromethyl)benzonitrile

Synonyms

2-Fluoro-4-(trifluoromethyl)benzonitrile2-Fluoro-4-(trifluoromethyl)benzonitrile 97%4-Cyano-3-fluorobenzotrifluorideα,α,α,2-Tetrafluoro-p-tolunitrileα,α,α,2-四氟-对甲苯腈2-Fluoro-4-(trifluoromethyl)benzonitrile2-氟-4-三氟甲基苯甲腈alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrile2-氟-4-(三氟甲基)苯甲腈

IUPAC name

2-fluoro-4-(trifluoromethyl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number