2-chloro-N-{[4-(difluoromethoxy)phenyl]methyl}acetamide

• ChemBase ID: 252350
• Molecular Formular: C10H10ClF2NO2
• Molecular Mass: 249.6417064
• Monoisotopic Mass: 249.03681269
• SMILES: C(Oc1ccc(CNC(=O)CCl)cc1)(F)F
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C10H10ClF2NO2/c11-5-9(15)14-6-7-1-3-8(4-2-7)16-10(12)13/h1-4,10H,5-6H2,(H,14,15)
• InChIKey: OZVGVGAYMOBVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(difluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(difluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[4-(difluoromethoxy)benzyl]acetamide

Database IDs

• MDL Number: MFCD09971331
• PubChem SID: 164308260
• PubChem CID: 25323345

CALCULATED PROPERTIES

• Acid pKa: 11.601831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2242913
• LogD (pH = 7.4): 2.2242675
• Log P: 2.2242916
• Molar Refractivity: 55.2005 cm^3
• Polarizability: 21.063461 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%