4-(trifluoromethoxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 261991
• Molecular Formular: C10H6F3NO3
• Molecular Mass: 245.1547496
• Monoisotopic Mass: 245.02997772
• SMILES: c1(cc2c([nH]1)cccc2OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)c(ccc2)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO3/c11-10(12,13)17-8-3-1-2-6-5(8)4-7(14-6)9(15)16/h1-4,14H,(H,15,16)
• InChIKey: NXLKLROWBALFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethoxy)-1H-indole-2-carboxylic acid
• Synonyms: 4-(trifluoromethoxy)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08442444
• PubChem SID: 164317901
• PubChem CID: 16769265

CALCULATED PROPERTIES

• Acid pKa: 3.6174765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2022077
• LogD (pH = 7.4): -0.25615424
• Log P: 3.0807035
• Molar Refractivity: 47.3485 cm^3
• Polarizability: 19.816269 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%