1-(3-fluoro-4-methoxyphenyl)propan-1-one

• ChemBase ID: 100530
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: O=C(c1cc(c(cc1)OC)F)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C10H11FO2/c1-3-9(12)7-4-5-10(13-2)8(11)6-7/h4-6H,3H2,1-2H3
• InChIKey: SQXQCZIODUUTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-methoxyphenyl)propan-1-one
• Synonyms: 3'-Fluoro-4'-methoxypropiophenone

Database IDs

• MDL Number: MFCD01814881
• PubChem SID: 162086559
• PubChem CID: 276284

CALCULATED PROPERTIES

• Acid pKa: 16.646616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2164598
• LogD (pH = 7.4): 2.2164598
• Log P: 2.2164598
• Molar Refractivity: 47.7673 cm^3
• Polarizability: 18.107708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true