chempirical

3-Amino-5-(trifluoromethyl)benzoic acid

C8H6F3NO2CAS 328-68-7205.14 g/mol

Open in Covalent MOL file
NH2OOHFFF
Alkyl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C8H6F3NO2
Molar mass
205.14 g/mol
Exact mass
205.0351 Da
Melting point
141–142.5 °C
logP
1.99Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
328-68-7
SMILES
Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey
WBTHOSZMTIPJLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)

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

Names and synonyms

3 names
  • Benzoic acid, 3-amino-5-(trifluoromethyl)-
  • m-Toluic acid, 5-amino-α,α,α-trifluoro-
  • 5-Amino-3-trifluoromethylbenzoic acid

Work with 3-Amino-5-(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

3,5-Bis(trifluoromethyl)benzoic acid725-89-374 % similar 3,5-Diaminobenzoic acid535-87-565 % similar 3,5-Dicarboxyaniline99-31-065 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-459 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-157 % similar 3-(Trifluoromethyl)benzoic acid454-92-257 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-356 % similar 3-Amino-5-hydroxybenzoic acid76045-71-156 % 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 4-Amino-3-(trifluoromethyl)benzoic acid400-76-0 2-Amino-4-(trifluoromethyl)benzoic acid402-13-1 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-1

Elsewhere

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