1-[2-fluoro-4-(hexyloxy)phenyl]ethan-1-one

• ChemBase ID: 100056
• Molecular Formular: C14H19FO2
• Molecular Mass: 238.2978632
• Monoisotopic Mass: 238.13690807
• SMILES: O=C(c1c(cc(cc1)OCCCCCC)F)C
• Canonical SMILES: CCCCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C14H19FO2/c1-3-4-5-6-9-17-12-7-8-13(11(2)16)14(15)10-12/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: IQRRHBYARFIWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(hexyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-4-(hexyloxy)phenyl]ethanone
• Synonyms: 2'-Fluoro-4'-hexyloxyacetophenone

Database IDs

• MDL Number: MFCD00142712
• PubChem SID: 162086254
• PubChem CID: 2774476

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7289603
• LogD (pH = 7.4): 3.7289603
• Log P: 3.7289603
• Molar Refractivity: 66.216 cm^3
• Polarizability: 25.445755 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant