1-[2-fluoro-6-(1-phenylethoxy)phenyl]ethan-1-one

• ChemBase ID: 271526
• Molecular Formular: C16H15FO2
• Molecular Mass: 258.2875032
• Monoisotopic Mass: 258.10560794
• SMILES: c1(c(OC(c2ccccc2)C)cccc1F)C(=O)C
• Canonical SMILES: CC(c1ccccc1)Oc1cccc(c1C(=O)C)F
• InChI: InChI=1S/C16H15FO2/c1-11(18)16-14(17)9-6-10-15(16)19-12(2)13-7-4-3-5-8-13/h3-10,12H,1-2H3
• InChIKey: QIYGELHVEUXPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(1-phenylethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(1-phenylethoxy)phenyl]ethanone
• Synonyms: 1-[2-fluoro-6-(1-phenylethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12446502
• PubChem SID: 164327436
• PubChem CID: 43188674

CALCULATED PROPERTIES

• Acid pKa: 14.823204
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6569722
• LogD (pH = 7.4): 3.6569722
• Log P: 3.6569722
• Molar Refractivity: 72.1718 cm^3
• Polarizability: 27.663568 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.613

Product Information

• Purity: 95%