2-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide

• ChemBase ID: 253539
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: C(COc1c(NC(=O)CCl)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c11-5-9(16)15-7-3-1-2-4-8(7)17-6-10(12,13)14/h1-4H,5-6H2,(H,15,16)
• InChIKey: KZMLEJXYYMNKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD09040574
• PubChem SID: 164309449
• PubChem CID: 16227886

CALCULATED PROPERTIES

• Acid pKa: 11.9798765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5457249
• LogD (pH = 7.4): 2.5457141
• Log P: 2.5457249
• Molar Refractivity: 57.5875 cm^3
• Polarizability: 20.963072 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%