3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 270109
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(CC(=O)c1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: GOFCPSIUECQOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
• Synonyms: 3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD11105550
• PubChem SID: 164326019
• PubChem CID: 11458621

CALCULATED PROPERTIES

• Acid pKa: 10.04171
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4381726
• LogD (pH = 7.4): 2.4371958
• Log P: 2.438185
• Molar Refractivity: 48.4834 cm^3
• Polarizability: 17.822407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%