N-{2-[5-(2-chloroacetyl)-2-fluorophenyl]ethyl}acetamide

• ChemBase ID: 235313
• Molecular Formular: C12H13ClFNO2
• Molecular Mass: 257.6885232
• Monoisotopic Mass: 257.06188456
• SMILES: c1(cc(c(cc1)F)CCNC(=O)C)C(=O)CCl
• Canonical SMILES: CC(=O)NCCc1cc(ccc1F)C(=O)CCl
• InChI: InChI=1S/C12H13ClFNO2/c1-8(16)15-5-4-9-6-10(12(17)7-13)2-3-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)
• InChIKey: PTPUAQCLFKDGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2-chloroacetyl)-2-fluorophenyl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[5-(2-chloroacetyl)-2-fluorophenyl]ethyl}acetamide
• Synonyms: N-{2-[5-(2-chloroacetyl)-2-fluorophenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD22056399
• PubChem SID: 164291223
• PubChem CID: 71755478

CALCULATED PROPERTIES

• Acid pKa: 13.998343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4442152
• LogD (pH = 7.4): 1.4442152
• Log P: 1.4442153
• Molar Refractivity: 64.1026 cm^3
• Polarizability: 24.214443 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%