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

• ChemBase ID: 260664
• Molecular Formular: C10H10ClF2NO
• Molecular Mass: 233.6423064
• Monoisotopic Mass: 233.04189807
• SMILES: c1(c(F)cccc1F)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1c(F)cccc1F
• InChI: InChI=1S/C10H10ClF2NO/c11-6-10(15)14-5-4-7-8(12)2-1-3-9(7)13/h1-3H,4-6H2,(H,14,15)
• InChIKey: AFQLWPOVJQCIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480346
• PubChem SID: 164316574
• PubChem CID: 50989439

CALCULATED PROPERTIES

• Acid pKa: 11.431655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0292692
• LogD (pH = 7.4): 2.029234
• Log P: 2.0292697
• Molar Refractivity: 53.9162 cm^3
• Polarizability: 20.24525 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%