1-(2,4-difluorobenzoyl)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 266878
• Molecular Formular: C16H17F2NO3
• Molecular Mass: 309.3078864
• Monoisotopic Mass: 309.11764985
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)C(CC2C1CCCC2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2C(N1C(=O)c1ccc(cc1F)F)CCCC2
• InChI: InChI=1S/C16H17F2NO3/c17-10-5-6-11(12(18)8-10)15(20)19-13-4-2-1-3-9(13)7-14(19)16(21)22/h5-6,8-9,13-14H,1-4,7H2,(H,21,22)
• InChIKey: WLUQQFKZSRXZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzoyl)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorobenzoyl)-octahydroindole-2-carboxylic acid
• Synonyms: 1-[(2,4-difluorophenyl)carbonyl]-octahydro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043295
• PubChem SID: 164322788
• PubChem CID: 16770999

CALCULATED PROPERTIES

• Acid pKa: 3.5120347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95716125
• LogD (pH = 7.4): -0.43447337
• Log P: 2.937292
• Molar Refractivity: 74.9467 cm^3
• Polarizability: 28.301172 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%