6-(2,6-difluorobenzoyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 265162
• Molecular Formular: C16H11F2NO2
• Molecular Mass: 287.2608464
• Monoisotopic Mass: 287.07578504
• SMILES: c1(C(=O)c2cc3c(NC(=O)CC3)cc2)c(F)cccc1F
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C16H11F2NO2/c17-11-2-1-3-12(18)15(11)16(21)10-4-6-13-9(8-10)5-7-14(20)19-13/h1-4,6,8H,5,7H2,(H,19,20)
• InChIKey: YXCGNLSYEZOSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-difluorobenzoyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2,6-difluorobenzoyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-[(2,6-difluorophenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD13661392
• PubChem SID: 164321072
• PubChem CID: 43338705

CALCULATED PROPERTIES

• Acid pKa: 13.342434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2613757
• LogD (pH = 7.4): 3.2613752
• Log P: 3.2613757
• Molar Refractivity: 75.1942 cm^3
• Polarizability: 27.353651 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%