4-Amino-3-(trifluoromethyl)benzoic acid

C₈H₆F₃NO₂CAS 400-76-0205.14 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₆F₃NO₂
Molar mass: 205.14 g/mol
Exact mass: 205.0351 Da
Melting point: 206–207 °C
logP: 1.99Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Identifiers

CAS number

400-76-0

SMILES

Nc1ccc(C(=O)O)cc1C(F)(F)F

InChIKey

NPPPORJZPNJXNQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/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, 4-amino-3-(trifluoromethyl)-
m-Toluic acid, 4-amino-α,α,α-trifluoro-
4-Amino-5-trifluoromethylbenzoic acid

Work with 4-Amino-3-(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

4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-663 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-563 % similar 3,4-Diaminobenzoic acid619-05-662 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-761 % similar 4-Amino-3-fluorobenzoic acid455-87-859 % similar 4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-559 % similar 2-Aminoterephthalic acid10312-55-756 % similar 4-Amino-3-mercaptobenzoic acid14543-45-455 % 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 2-Amino-4-(trifluoromethyl)benzoic acid402-13-1 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-1

Elsewhere

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