6-(trifluoromethyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 246158
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1([nH]c2c(c1)ccc(C(F)(F)F)c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)6-2-1-5-3-8(9(15)16)14-7(5)4-6/h1-4,14H,(H,15,16)
• InChIKey: CDWGDLKZKCYUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indole-2-carboxylic acid
• Synonyms: 6-(trifluoromethyl)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664465
• PubChem SID: 164302068
• PubChem CID: 4551725

CALCULATED PROPERTIES

• Acid pKa: 3.599896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63198245
• LogD (pH = 7.4): -0.8156307
• Log P: 2.5274403
• Molar Refractivity: 50.2519 cm^3
• Polarizability: 19.029383 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%