2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 279728
• Molecular Formular: C13H14F3NO3
• Molecular Mass: 289.2503696
• Monoisotopic Mass: 289.09257797
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)NCC(F)(F)F
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-8-3-10(5-18)4-9(2)12(8)20-6-11(19)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
• InChIKey: WSTMNEFAIDIRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD08444831
• PubChem SID: 164335638
• PubChem CID: 16228267

CALCULATED PROPERTIES

• Acid pKa: 9.317907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.404674
• LogD (pH = 7.4): 2.4001155
• Log P: 2.4047327
• Molar Refractivity: 67.4412 cm^3
• Polarizability: 24.44654 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%