2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 265549
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C(=O)(c1ccc(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO2/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2-9H,10H2,1H3
• InChIKey: ANDXXCSHBAHWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanone
• Synonyms: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11545161
• PubChem SID: 164321459
• PubChem CID: 13526380

CALCULATED PROPERTIES

• Acid pKa: 15.508129
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3502638
• LogD (pH = 7.4): 3.3502638
• Log P: 3.3502638
• Molar Refractivity: 67.8623 cm^3
• Polarizability: 25.822777 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.712

Product Information

• Purity: 95%