2-{[(4-chlorophenyl)methyl]amino}-N-(2-fluorophenyl)acetamide

• ChemBase ID: 260134
• Molecular Formular: C15H14ClFN2O
• Molecular Mass: 292.7358632
• Monoisotopic Mass: 292.07786898
• SMILES: N(c1c(F)cccc1)C(=O)CNCc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccccc1F)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClFN2O/c16-12-7-5-11(6-8-12)9-18-10-15(20)19-14-4-2-1-3-13(14)17/h1-8,18H,9-10H2,(H,19,20)
• InChIKey: MCHWFOUTUJYDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}-N-(2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}-N-(2-fluorophenyl)acetamide
• Synonyms: 2-{[(4-chlorophenyl)methyl]amino}-N-(2-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD12168908
• PubChem SID: 164316044
• PubChem CID: 28738623

CALCULATED PROPERTIES

• Acid pKa: 11.558073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74854594
• LogD (pH = 7.4): 2.4816716
• Log P: 3.1906264
• Molar Refractivity: 78.6891 cm^3
• Polarizability: 29.700485 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%