1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 275170
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: c1(n(c2c(c1)cc(C(F)(F)F)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
• InChIKey: BJHNBAXVLXMLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
• Synonyms: 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839099
• PubChem SID: 164331080
• PubChem CID: 54593552

CALCULATED PROPERTIES

• Acid pKa: 3.3869429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65106183
• LogD (pH = 7.4): -0.6550627
• Log P: 2.7511163
• Molar Refractivity: 55.1486 cm^3
• Polarizability: 20.760841 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.434

Product Information

• Purity: 95%