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

• ChemBase ID: 254415
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N1c2cc(ccc2CCC1=O)F
• Canonical SMILES: Fc1cc2NC(=O)CCc2cc1
• InChI: InChI=1S/C9H8FNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4H2,(H,11,12)
• InChIKey: KUWDWKUKAVRBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11811768
• PubChem SID: 164310325
• PubChem CID: 138300

CALCULATED PROPERTIES

• Acid pKa: 13.390941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6593208
• LogD (pH = 7.4): 1.6593204
• Log P: 1.6593208
• Molar Refractivity: 44.4023 cm^3
• Polarizability: 16.010487 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%