2-(chloromethyl)-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 308047
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: c12c(c(=O)cc([nH]1)CCl)cccc2F
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C10H7ClFNO/c11-5-6-4-9(14)7-2-1-3-8(12)10(7)13-6/h1-4H,5H2,(H,13,14)
• InChIKey: UCPTYOSWWVWFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-8-fluoro-1H-quinolin-4-one
• Synonyms: 2-(chloromethyl)-8-fluoro-4(1H)-quinolinone

Database IDs

• CAS Number: 946755-53-9
• MDL Number: MFCD11053906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.602222
• LogD (pH = 7.4): 2.589537
• Log P: 2.6023865
• Molar Refractivity: 55.6489 cm^3
• Polarizability: 19.473328 Å^3
• Polar Surface Area: 29.1 Å^2