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

• ChemBase ID: 813863
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C1Cc2c(CC1=O)cc(cn2)F
• Canonical SMILES: Fc1cc2CC(=O)CCc2nc1
• InChI: InChI=1S/C9H8FNO/c10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3,5H,1-2,4H2
• InChIKey: NDDKHFFVKXVSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-79-6

CALCULATED PROPERTIES

• Acid pKa: 13.291825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0451224
• LogD (pH = 7.4): 1.0452259
• Log P: 1.0452278
• Molar Refractivity: 41.8173 cm^3
• Polarizability: 15.83769 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%