1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one

• ChemBase ID: 180259
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1(C(=O)C(C)C)c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)C(C)C
• InChI: InChI=1S/C10H11FO2/c1-6(2)10(13)8-4-3-7(12)5-9(8)11/h3-6,12H,1-2H3
• InChIKey: OXTNGONZGVZSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one
• Synonyms: 1-(2-fluoro-4-hydroxyphenyl)-2-methylpropan-1-one

Database IDs

• PubChem SID: 164236169
• PubChem CID: 53406159

CALCULATED PROPERTIES

• Acid pKa: 6.9593773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5988364
• LogD (pH = 7.4): 2.0471144
• Log P: 2.613552
• Molar Refractivity: 47.8595 cm^3
• Polarizability: 18.03999 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true