1-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 269555
• Molecular Formular: C12H15FO2
• Molecular Mass: 210.2447032
• Monoisotopic Mass: 210.10560794
• SMILES: c1(C(=O)C(C)(C)C)c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C(=O)C(C)(C)C
• InChI: InChI=1S/C12H15FO2/c1-12(2,3)11(14)9-6-5-8(15-4)7-10(9)13/h5-7H,1-4H3
• InChIKey: DXTXQMRMCBSWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD12139014
• PubChem SID: 164325465
• PubChem CID: 43561090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3154604
• LogD (pH = 7.4): 3.3154604
• Log P: 3.3154604
• Molar Refractivity: 56.8428 cm^3
• Polarizability: 21.773258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%