5-fluoro-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 800830
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc2c(c(c1)F)C(=O)CCN2
• Canonical SMILES: O=C1CCNc2c1c(F)ccc2
• InChI: InChI=1S/C9H8FNO/c10-6-2-1-3-7-9(6)8(12)4-5-11-7/h1-3,11H,4-5H2
• InChIKey: PTFOZDHLEGOSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 5-fluoro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 5-fluoro-2,3-dihydroquinolin-4(1H)-one

Database IDs

• CAS Number: 1095270-78-2

CALCULATED PROPERTIES

• Acid pKa: 11.560898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7344327
• LogD (pH = 7.4): 1.7346866
• Log P: 1.7347151
• Molar Refractivity: 45.0113 cm^3
• Polarizability: 16.010582 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%