chempirical

2-Amino-5-cyanobenzotrifluoride

C8H5F3N2CAS 327-74-2186.14 g/mol

Open in Covalent MOL file
NFFFNH2
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
327-74-2
SMILES
C1=CC(=C(C=C1C#N)C(F)(F)F)N
InChIKey
MWLZJOBGDXBMBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-3H,13H2

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Names and synonyms

1 names
  • 4-Amino-3-(trifluoromethyl)benzonitrile

Work with 2-Amino-5-cyanobenzotrifluoride

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-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-860 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-160 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-260 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-160 % similar 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-559 % similar 3,4-Diaminobenzonitrile17626-40-358 % similar 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-157 % similar 3,3'-Bis(trifluoromethyl)benzidine346-88-356 % 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 4-Cyano-3-(trifluoromethyl)aniline654-70-6

Elsewhere

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