3-chloro-8-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 96010
• Molecular Formular: C15H9ClFNO2
• Molecular Mass: 289.6888632
• Monoisotopic Mass: 289.03058443
• SMILES: N1C(=O)C(c2ccccc2)(C(=O)c2cccc(c12)F)Cl
• Canonical SMILES: Fc1cccc2c1NC(=O)C(C2=O)(Cl)c1ccccc1
• InChI: InChI=1S/C15H9ClFNO2/c16-15(9-5-2-1-3-6-9)13(19)10-7-4-8-11(17)12(10)18-14(15)20/h1-8H,(H,18,20)
• InChIKey: FGTABNHAZWKLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-8-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 3-chloro-8-fluoro-3-phenyl-1H-quinoline-2,4-dione
• Synonyms: 3-chloro-8-fluoro-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00180021
• PubChem SID: 162082659
• PubChem CID: 2780818

CALCULATED PROPERTIES

• Acid pKa: 10.450098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1167397
• LogD (pH = 7.4): 4.116377
• Log P: 4.116744
• Molar Refractivity: 74.2071 cm^3
• Polarizability: 27.512512 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true