chempirical

4-Amino-2,3,5,6-tetrafluorobenzoic acid

C7H3F4NO2CAS 944-43-4209.10 g/mol

Open in Covalent MOL file
H2NFFOOHFF
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C7H3F4NO2
Molar mass
209.10 g/mol
Exact mass
209.0100 Da
Melting point
181–181.5 °C
logP
1.52Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
944-43-4
SMILES
Nc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey
WTNSXWSOTDBWOR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 4-amino-2,3,5,6-tetrafluoro-
  • 4-Aminotetrafluorobenzoic acid
  • NSC 98742

Work with 4-Amino-2,3,5,6-tetrafluorobenzoic 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-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-874 % similar Pentafluorobenzoic acid602-94-871 % similar Tetrafluorophthalic acid652-03-964 % similar 2-Amino-3,5-dibromo-6-fluorobenzoic acid175135-10-154 % similar 4-Amino-2,3,5,6-tetrafluorobenzamide1548-74-953 % similar 2,3,5,6-Tetrafluorobenzoic acid652-18-653 % similar 3-Amino-2,4,5-trifluorobenzoic acid119385-80-753 % similar 3-Amino-2,6-difluorobenzoic acid83141-11-150 % similar

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

Same formula

2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-0 4-Fluoro-3-nitrobenzotrifluoride367-86-2 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene393-09-9 2-Fluoro-5-nitrobenzotrifluoride400-74-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook