chempirical

5-Trifluoromethyl-1H-indole-2-carboxylic acid

C10H6F3NO2CAS 496946-78-2229.16 g/mol

Open in Covalent MOL file
FFFNHOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C10H6F3NO2
Molar mass
229.16 g/mol
Exact mass
229.0351 Da
logP
2.88Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
496946-78-2
SMILES
C1=CC2=C(C=C1C(F)(F)F)C=C(N2)C(=O)O
InChIKey
FYRRCNKOGMDNSI-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)

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Names and synonyms

1 names
  • 5-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Work with 5-Trifluoromethyl-1H-indole-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

5-Fluoroindole-2-carboxylic acid399-76-863 % similar Indole-2,5-dicarboxylic acid117140-77-962 % similar 5-(Trifluoromethoxy)indole-2-carboxylic acid175203-84-661 % similar 5-Hydroxyindole-2-carboxylic acid21598-06-160 % similar 5-Methylindole-2-carboxylic acid10241-97-159 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-259 % similar 5-Amino-1H-indole-2-carboxylic acid152213-40-659 % similar 5-Bromo-1H-indole-2-carboxylic acid7254-19-559 % similar

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

Same formula

3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-0 6-(Trifluoromethoxy)-4-quinolinol175203-87-9 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid327-20-8 7-Amino-4-(trifluoromethyl)coumarin53518-15-3

Elsewhere

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