1-[4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-one

• ChemBase ID: 264092
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(COc1ccc(C(=O)C)cc1)(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(cc1)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-7(14)8-2-4-9(5-3-8)15-6-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: WLTPFXQNFLAKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00511895
• PubChem SID: 164320002
• PubChem CID: 12647497

CALCULATED PROPERTIES

• Acid pKa: 16.265636
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3283184
• LogD (pH = 7.4): 2.3283184
• Log P: 2.3283184
• Molar Refractivity: 48.3741 cm^3
• Polarizability: 17.823044 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%