3-Amino-2,4,5-trifluorobenzoic acid

C₇H₄F₃NO₂CAS 119385-80-7191.11 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₄F₃NO₂
Molar mass: 191.11 g/mol
Exact mass: 191.0194 Da
logP: 1.38Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

119385-80-7

SMILES

C1=C(C(=C(C(=C1F)F)N)F)C(=O)O

InChIKey

NVWVZPFPZJYLNK-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)

Weigh it out

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

Work with 3-Amino-2,4,5-trifluorobenzoic 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

2,3,4,5-Tetrafluorobenzoic acid1201-31-669 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-763 % similar 3-Chloro-2,4,5-trifluorobenzoic acid101513-77-361 % similar 3-Bromo-2,4,5-trifluorobenzoic acid104222-42-661 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-261 % similar 2,3,5-Trifluorobenzoic acid654-87-560 % similar 2-Amino-4,5-difluorobenzoic acid83506-93-859 % similar 4,5-Difluorophthalic acid18959-31-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Trifluoromethyl)nicotinic acid131747-40-5 2-(Trifluoromethyl)isonicotinic acid131747-41-6 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-7 2-(Trifluoromethyl)nicotinic acid131747-43-8 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 4-(Trifluoromethyl)nicotinic acid158063-66-2 6-Trifluoromethylnicotinic acid231291-22-8 2-Nitro-alpha,alpha,alpha-trifluorotoluene384-22-5

Elsewhere

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