chempirical

2-Amino-4-(trifluoromethyl)benzoic acid

C8H6F3NO2CAS 402-13-1205.14 g/mol

Open in Covalent MOL file
NH2FFFOHO
Alkyl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C8H6F3NO2
Molar mass
205.14 g/mol
Exact mass
205.0351 Da
Melting point
172–174 °C
logP
1.99Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
402-13-1
SMILES
Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey
NQTLZJODEOHALT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 2-amino-4-(trifluoromethyl)-
  • p-Toluic acid, 2-amino-α,α,α-trifluoro-
  • 4-Trifluoromethylanthranilic acid

Work with 2-Amino-4-(trifluoromethyl)benzoic acid

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-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-867 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-567 % similar 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-265 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-764 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-762 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-561 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-361 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-761 % similar

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

Same formula

3-Amino-4-(trifluoromethyl)benzoic acid125483-00-3 2-(Trifluoromethoxy)benzamide127979-74-2 3-Amino-5-(trifluoromethyl)benzoic acid328-68-7 4-Amino-3-(trifluoromethyl)benzoic acid400-76-0 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-1

Elsewhere

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