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

• ChemBase ID: 244799
• Molecular Formular: C11H12ClF2NO2
• Molecular Mass: 263.6682864
• Monoisotopic Mass: 263.05246275
• SMILES: C(=O)(N(Cc1ccc(OC(F)F)cc1)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C11H12ClF2NO2/c1-15(10(16)6-12)7-8-2-4-9(5-3-8)17-11(13)14/h2-5,11H,6-7H2,1H3
• InChIKey: FZYXNGLTRRALIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655257
• PubChem SID: 164300709
• PubChem CID: 4961808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4479678
• LogD (pH = 7.4): 2.4479678
• Log P: 2.4479678
• Molar Refractivity: 60.0972 cm^3
• Polarizability: 22.868298 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%