N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)acetamide

• ChemBase ID: 23258
• Molecular Formular: C14H12ClFN2O2
• Molecular Mass: 294.7086832
• Monoisotopic Mass: 294.05713353
• SMILES: c1(NC(=O)COc2c(Cl)cccc2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccccc1Cl
• InChI: InChI=1S/C14H12ClFN2O2/c15-10-3-1-2-4-13(10)20-8-14(19)18-12-7-9(17)5-6-11(12)16/h1-7H,8,17H2,(H,18,19)
• InChIKey: YJLFFOHTXYGEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(2-chlorophenoxy)-acetamide

Database IDs

• MDL Number: MFCD09729899
• PubChem SID: 160986565
• PubChem CID: 16783197

CALCULATED PROPERTIES

• Acid pKa: 11.160975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6428223
• LogD (pH = 7.4): 2.6455727
• Log P: 2.6456804
• Molar Refractivity: 76.6047 cm^3
• Polarizability: 28.234953 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