2-Amino-3-(trifluoromethyl)benzonitrile

C₈H₅F₃N₂CAS 58458-14-3186.14 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Primary amine

Properties

Molecular formula: C₈H₅F₃N₂
Molar mass: 186.14 g/mol
Exact mass: 186.0405 Da
Melting point: 72 °C
logP: 2.16Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Identifiers

CAS number

58458-14-3

SMILES

N#Cc1cccc(C(F)(F)F)c1N

InChIKey

UHOSMRSMWHLHJO-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

2 names

Benzonitrile, 2-amino-3-(trifluoromethyl)-
2-Amino-3-trifluoromethylbenzonitrile

Work with 2-Amino-3-(trifluoromethyl)benzonitrile

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

2-(Trifluoromethyl)benzonitrile447-60-967 % similar 2-Amino-3-fluorobenzonitrile115661-37-556 % similar 2-Amino-3-bromobenzonitrile114344-60-453 % similar 2-Chloro-6-(trifluoromethyl)benzenamine433-94-353 % similar 2-Amino-3-chlorobenzonitrile53312-77-953 % similar 2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-349 % similar 2-(Trifluoromethyl)aniline88-17-545 % similar 1,2-Bis(trifluoromethyl)benzene433-95-445 % 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 4-Cyano-3-(trifluoromethyl)aniline654-70-6

Elsewhere

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