2-Amino-3-(trifluoromethyl)benzoic acid

C8H6F3NO2CAS 313-12-2205.14 g/mol

Open in Covalent MOL file
FFFNH2OOH
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

Hazards

Warning
Irritant (GHS07)

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
313-12-2
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)N)C(=O)O
InChIKey
UNLVJVQEDSDPIN-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)

Weigh it out

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Work with 2-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

2-(Trifluoromethyl)benzoic acid433-97-668 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-665 % similar 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-065 % similar 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-665 % similar 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-263 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-463 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-560 % similar 2-Amino-3-fluorobenzoic acid825-22-959 % 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-(Trifluoromethoxy)benzaldoxime150162-39-3 Methyl 4-(trifluoromethyl)nicotinate175204-82-7 2-Methyl-4-nitrobenzotrifluoride1960-52-7 Methyl 6-(trifluoromethyl)nicotinate221313-10-6 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-6-(trifluoromethyl)benzoic acid314-46-5

Elsewhere

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