8-amino-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 309288
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: c12NC(=O)CCc2cc(cc1N)F
• Canonical SMILES: O=C1CCc2c(N1)c(N)cc(c2)F
• InChI: InChI=1S/C9H9FN2O/c10-6-3-5-1-2-8(13)12-9(5)7(11)4-6/h3-4H,1-2,11H2,(H,12,13)
• InChIKey: XJJKLYZIDAWJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 8-amino-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 8-amino-6-fluoro-3,4-dihydro-2(1H)-quinolinone

Database IDs

• CAS Number: 1243250-06-7
• MDL Number: MFCD17078856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83020043
• LogD (pH = 7.4): 0.83039224
• Log P: 0.83039486
• Molar Refractivity: 49.1027 cm^3
• Polarizability: 17.175123 Å^3
• Polar Surface Area: 55.12 Å^2