chempirical

3-Amino-4-(trifluoromethyl)benzoic acid

C8H6F3NO2CAS 125483-00-3205.14 g/mol

Open in Covalent MOL file
OHONH2FFF
Alkyl halideCarboxylic acidPrimary amine

Properties

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

Identifiers

CAS number
125483-00-3
SMILES
C1=CC(=C(C=C1C(=O)O)N)C(F)(F)F
InChIKey
RVYKHFGOJJKVNB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,14)

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

Work with 3-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

3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-765 % similar 3,4-Diaminobenzoic acid619-05-662 % similar 2-Aminoterephthalic acid10312-55-760 % similar 3-Amino-4-fluorobenzoic acid2365-85-759 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-659 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-559 % similar 3-Amino-4-hydroxybenzoic acid1571-72-857 % similar 3-Nitro-4-(trifluoromethyl)benzoic acid116965-16-356 % similar

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

Same formula

2-(Trifluoromethoxy)benzamide127979-74-2 4-(Trifluoromethoxy)benzaldoxime150162-39-3 3-Amino-5-(trifluoromethyl)benzoic acid328-68-7 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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