chempirical

3-Amino-2,5,6-trifluorobenzoic acid

C7H4F3NO2CAS 133622-65-8191.11 g/mol

Open in Covalent MOL file
FFOOHFH2N
Aryl halideCarboxylic acidPrimary 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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
133622-65-8
SMILES
C1=C(C(=C(C(=C1F)F)C(=O)O)F)N
InChIKey
FXEMCOVVTSYFRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-2-1-3(11)6(10)4(5(2)9)7(12)13/h1H,11H2,(H,12,13)

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

Work with 3-Amino-2,5,6-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

2,3,5,6-Tetrafluorobenzoic acid652-18-676 % similar 3-Amino-2,6-difluorobenzoic acid83141-11-165 % similar 2-Amino-4,6-difluorobenzoic acid126674-77-958 % similar 2,3,6-Trifluorobenzoic acid2358-29-458 % similar 2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-855 % similar 3,4,5-Trifluorobenzoic acid121602-93-555 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-455 % similar 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-254 % similar

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

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 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 6-Trifluoromethylnicotinic acid231291-22-8 2-Nitrobenzotrifluoride384-22-5 4-Nitrobenzotrifluoride402-54-0

Elsewhere

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