3-chloro-6-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 96009
• Molecular Formular: C15H9ClFNO2
• Molecular Mass: 289.6888632
• Monoisotopic Mass: 289.03058443
• SMILES: N1C(=O)C(c2ccccc2)(C(=O)c2cc(ccc12)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C(C(=O)N2)(Cl)c1ccccc1
• InChI: InChI=1S/C15H9ClFNO2/c16-15(9-4-2-1-3-5-9)13(19)11-8-10(17)6-7-12(11)18-14(15)20/h1-8H,(H,18,20)
• InChIKey: XCJNZRMHOQRPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 3-chloro-6-fluoro-3-phenyl-1H-quinoline-2,4-dione
• Synonyms: 3-chloro-6-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00179956
• PubChem SID: 162082658
• PubChem CID: 2780816

CALCULATED PROPERTIES

• Acid pKa: 11.736983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.116744
• LogD (pH = 7.4): 4.1167254
• Log P: 4.116744
• Molar Refractivity: 74.2071 cm^3
• Polarizability: 27.511744 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true