1-(4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethan-1-one

• ChemBase ID: 262180
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(F)(F)(F)COCC(=O)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)COCC(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-8-2-4-9(5-3-8)10(15)6-16-7-11(12,13)14/h2-5H,6-7H2,1H3
• InChIKey: XSLSBQDVDCMZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
• Synonyms: 1-(4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethan-1-one

Database IDs

• MDL Number: MFCD12062607
• PubChem SID: 164318090
• PubChem CID: 43799462

CALCULATED PROPERTIES

• Acid pKa: 17.49697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8252895
• LogD (pH = 7.4): 2.8252895
• Log P: 2.8252895
• Molar Refractivity: 53.4055 cm^3
• Polarizability: 19.56586 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%