chempirical

4-Cyano-3-(trifluoromethyl)aniline

C8H5F3N2CAS 654-70-6186.14 g/mol

Open in Covalent MOL file
NNH2FFF
Alkyl halideNitrilePrimary amine

Properties

Molecular formula
C8H5F3N2
Molar mass
186.14 g/mol
Exact mass
186.0405 Da
logP
2.16Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Identifiers

CAS number
654-70-6
SMILES
N#Cc1ccc(N)cc1C(F)(F)F
InChIKey
PMDYLCUKSLBUHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzonitrile, 4-amino-2-(trifluoromethyl)-
  • o-Tolunitrile, 4-amino-α,α,α-trifluoro-
  • 4-Amino-2-(trifluoromethyl)benzonitrile
  • 4-Amino-α,α,α-trifluoro-o-tolunitrile
  • 5-Amino-2-cyanobenzotrifluoride
  • 2-Trifluoromethyl-4-aminobenzonitrile

Work with 4-Cyano-3-(trifluoromethyl)aniline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-960 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-858 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 4-Amino-2-fluorobenzonitrile53312-80-456 % similar 4-Fluoro-3-(trifluoromethyl)aniline2357-47-353 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-453 % similar 4-Amino-2-chlorobenzonitrile20925-27-351 % similar 4-Chloro-3-(trifluoromethyl)aniline320-51-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Amino-4-(trifluoromethyl)benzonitrile1483-54-1 2-(Trifluoromethyl)-1H-benzimidazole312-73-2 2-Amino-3-(trifluoromethyl)benzonitrile58458-14-3

Elsewhere

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