3-fluoro-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 803110
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C1Cc2c(C(=O)C1)cc(cn2)F
• Canonical SMILES: Fc1cnc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C9H8FNO/c10-6-4-7-8(11-5-6)2-1-3-9(7)12/h4-5H,1-3H2
• InChIKey: XMIOPVYZIONVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 3-fluoro-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 3-FLUORO-7,8-DIHYDROQUINOLIN-5(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.683138
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0800611
• LogD (pH = 7.4): 1.08007
• Log P: 1.0800701
• Molar Refractivity: 41.9624 cm^3
• Polarizability: 15.822981 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%