N-(3-amino-4-chlorophenyl)-2-(3-fluorophenoxy)acetamide

• ChemBase ID: 45551
• Molecular Formular: C14H12ClFN2O2
• Molecular Mass: 294.7086832
• Monoisotopic Mass: 294.05713353
• SMILES: c1(cc(NC(=O)COc2cc(F)ccc2)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1cccc(c1)F
• InChI: InChI=1S/C14H12ClFN2O2/c15-12-5-4-10(7-13(12)17)18-14(19)8-20-11-3-1-2-9(16)6-11/h1-7H,8,17H2,(H,18,19)
• InChIKey: BCPJGGSFCWOMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(3-fluorophenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(3-fluorophenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(3-fluorophenoxy)-acetamide

Database IDs

• MDL Number: MFCD09741487
• PubChem SID: 162050314
• PubChem CID: 16794660

CALCULATED PROPERTIES

• Acid pKa: 12.540925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.64541
• LogD (pH = 7.4): 2.645674
• Log P: 2.6456804
• Molar Refractivity: 76.6047 cm^3
• Polarizability: 28.21547 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false