2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}acetamide

• ChemBase ID: 251653
• Molecular Formular: C11H12ClF2NO3
• Molecular Mass: 279.6676864
• Monoisotopic Mass: 279.04737737
• SMILES: c1(OC(F)F)c(cc(CNC(=O)CCl)cc1)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C11H12ClF2NO3/c1-17-9-4-7(6-15-10(16)5-12)2-3-8(9)18-11(13)14/h2-4,11H,5-6H2,1H3,(H,15,16)
• InChIKey: GERHNWAOCXYFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[4-(difluoromethoxy)-3-methoxybenzyl]acetamide

Database IDs

• MDL Number: MFCD09413267
• PubChem SID: 164307563
• PubChem CID: 25323254

CALCULATED PROPERTIES

• Acid pKa: 11.561167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.06662
• LogD (pH = 7.4): 2.066594
• Log P: 2.0666203
• Molar Refractivity: 61.6637 cm^3
• Polarizability: 23.62912 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%