4-Amino-3-(trifluoromethoxy)benzoic acid

C₈H₆F₃NO₃CAS 175278-22-5221.14 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₈H₆F₃NO₃
Molar mass: 221.14 g/mol
Exact mass: 221.0300 Da
logP: 1.87Crippen estimate
Polar surface area: 72.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Identifiers

CAS number

175278-22-5

SMILES

Nc1ccc(C(=O)O)cc1OC(F)(F)F

InChIKey

IXJFWBNYFTWBOR-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-amino-3-(trifluoromethoxy)-
4-Amino-3-trifluoromethoxybenzoic acid

Work with 4-Amino-3-(trifluoromethoxy)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-Amino-3-(trifluoromethyl)benzoic acid400-76-059 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-257 % similar 3,4-Diaminobenzoic acid619-05-657 % similar 4-(Trifluoromethoxy)benzoic acid330-12-156 % similar 4-Amino-3-fluorobenzoic acid455-87-855 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-955 % similar 3-Amino-4-(trifluoromethyl)benzoic acid125483-00-355 % similar 3-Amino-4-methoxybenzoic acid2840-26-852 % similar

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

Same formula

4-Methoxy-3-nitrobenzotrifluoride394-25-2 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene654-76-2

Elsewhere

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