5,6-Difluoroindole-2-carboxylic acid

C9H5F2NO2CAS 169674-35-5197.14 g/mol

Open in Covalent MOL file
NHFFOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5F2NO2
Molar mass
197.14 g/mol
Exact mass
197.0288 Da
logP
2.14Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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
169674-35-5
SMILES
C1=C2C=C(NC2=CC(=C1F)F)C(=O)O
InChIKey
XBVUJSXNSDFADV-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F2NO2/c10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11/h1-3,12H,(H,13,14)

Weigh it out

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Names and synonyms

1 names
  • 5,6-Difluoro-1H-indole-2-carboxylic acid

Work with 5,6-Difluoroindole-2-carboxylic 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

6-Fluoroindole-2-carboxylic acid3093-97-862 % similar 5-Fluoroindole-2-carboxylic acid399-76-862 % similar Indole-2,5-dicarboxylic acid117140-77-957 % similar 4-Fluoroindole-2-carboxylic acid399-68-856 % similar 5,6-Dimethoxyindole-2-carboxylic acid88210-96-256 % similar Indole-2-carboxylic acid1477-50-556 % similar 5-Hydroxyindole-2-carboxylic acid21598-06-155 % similar 5-Methylindole-2-carboxylic acid10241-97-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,7-Difluoroindole-2-carboxylic acid186432-20-2 4,6-Difluoro-1H-indole-2-carboxylic acid247564-66-5 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-3

Elsewhere

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