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

• ChemBase ID: 276587
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c12c(NCCC1=O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)NCCC2=O
• InChI: InChI=1S/C9H8FNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,11H,3-4H2
• InChIKey: PYOQBYNTTOIUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-fluoro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 7-fluoro-1,2,3,4-tetrahydroquinolin-4-one

Database IDs

• MDL Number: MFCD13179234
• PubChem SID: 164332497
• PubChem CID: 14501410

CALCULATED PROPERTIES

• Acid pKa: 11.482905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7345616
• LogD (pH = 7.4): 1.734681
• Log P: 1.7347151
• Molar Refractivity: 45.0113 cm^3
• Polarizability: 16.008627 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%