2-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide

• ChemBase ID: 260646
• Molecular Formular: C11H12ClF2NO
• Molecular Mass: 247.6688864
• Monoisotopic Mass: 247.05754813
• SMILES: c1(CC(NC(=O)CCl)C)c(F)cccc1F
• Canonical SMILES: ClCC(=O)NC(Cc1c(F)cccc1F)C
• InChI: InChI=1S/C11H12ClF2NO/c1-7(15-11(16)6-12)5-8-9(13)3-2-4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: SZEMVUWHJWLLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
• Synonyms: 2-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide

Database IDs

• MDL Number: MFCD12798917
• PubChem SID: 164316556
• PubChem CID: 50986590

CALCULATED PROPERTIES

• Acid pKa: 11.47803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4458444
• LogD (pH = 7.4): 2.4458127
• Log P: 2.4458447
• Molar Refractivity: 58.335 cm^3
• Polarizability: 22.055761 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%