2-chloro-N-[(2,6-difluorophenyl)methyl]acetamide

• ChemBase ID: 117790
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: c1(CNC(=O)CCl)c(F)cccc1F
• Canonical SMILES: ClCC(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C9H8ClF2NO/c10-4-9(14)13-5-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2,(H,13,14)
• InChIKey: IIJIGOITGCLHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,6-difluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2,6-difluorophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(2,6-difluorobenzyl)acetamide

Database IDs

• MDL Number: MFCD16653298
• PubChem SID: 162102769
• PubChem CID: 21911714

CALCULATED PROPERTIES

• Acid pKa: 11.067834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7406075
• LogD (pH = 7.4): 1.7405258
• Log P: 1.7406086
• Molar Refractivity: 49.1612 cm^3
• Polarizability: 18.438015 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.061

Product Information

• Purity: 95+%