2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 67020
• Molecular Formular: C15H12FNO
• Molecular Mass: 241.2602832
• Monoisotopic Mass: 241.09029223
• SMILES: N1C(CC(=O)c2ccccc12)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C15H12FNO/c16-11-7-5-10(6-8-11)14-9-15(18)12-3-1-2-4-13(12)17-14/h1-8,14,17H,9H2
• InChIKey: HQCCOFMBOJBRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2-(4-Fluorophenyl)-2,3-dihydro-4(1H)-quinolinone

Database IDs

• CAS Number: 155370-03-9
• MDL Number: MFCD09999181
• PubChem SID: 162032756
• PubChem CID: 16748770

CALCULATED PROPERTIES

• Acid pKa: 12.175976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5188997
• LogD (pH = 7.4): 3.5189483
• Log P: 3.5189552
• Molar Refractivity: 69.2941 cm^3
• Polarizability: 25.556395 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%