2-chloro-N-(3,5-difluorophenyl)acetamide

• ChemBase ID: 252373
• Molecular Formular: C8H6ClF2NO
• Molecular Mass: 205.5891464
• Monoisotopic Mass: 205.01059794
• SMILES: c1(NC(=O)CCl)cc(cc(c1)F)F
• Canonical SMILES: ClCC(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
• InChIKey: LTHWPDSAXDXYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-difluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,5-difluorophenyl)acetamide
• Synonyms: 2-chloro-N-(3,5-difluorophenyl)acetamide

Database IDs

• MDL Number: MFCD06409120
• PubChem SID: 164308283
• PubChem CID: 16227189

CALCULATED PROPERTIES

• Acid pKa: 12.626745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0337038
• LogD (pH = 7.4): 2.0337014
• Log P: 2.0337038
• Molar Refractivity: 46.107 cm^3
• Polarizability: 16.632023 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%