N-[4-(2-chloroacetyl)-3-fluorophenyl]acetamide

• ChemBase ID: 242802
• Molecular Formular: C10H9ClFNO2
• Molecular Mass: 229.6353632
• Monoisotopic Mass: 229.03058443
• SMILES: c1(c(cc(NC(=O)C)cc1)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1F)NC(=O)C
• InChI: InChI=1S/C10H9ClFNO2/c1-6(14)13-7-2-3-8(9(12)4-7)10(15)5-11/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: RAJWOIQWWWLQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)-3-fluorophenyl]acetamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)-3-fluorophenyl]acetamide
• Synonyms: N-[4-(chloroacetyl)-3-fluorophenyl]acetamide

Database IDs

• MDL Number: MFCD06373451
• PubChem SID: 164298712
• PubChem CID: 2534973

CALCULATED PROPERTIES

• Acid pKa: 13.384596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4486494
• LogD (pH = 7.4): 1.448649
• Log P: 1.4486494
• Molar Refractivity: 56.2934 cm^3
• Polarizability: 20.568684 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%