N-(5-amino-2-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide

• ChemBase ID: 23240
• Molecular Formular: C15H14ClFN2O2
• Molecular Mass: 308.7352632
• Monoisotopic Mass: 308.0727836
• SMILES: c1(NC(=O)COc2c(cc(cc2)Cl)C)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H14ClFN2O2/c1-9-6-10(16)2-5-14(9)21-8-15(20)19-13-7-11(18)3-4-12(13)17/h2-7H,8,18H2,1H3,(H,19,20)
• InChIKey: PBMAFDOVJQYRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997384
• PubChem SID: 160986547
• PubChem CID: 28306703

CALCULATED PROPERTIES

• Acid pKa: 11.161041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.15545
• LogD (pH = 7.4): 3.158984
• Log P: 3.1591017
• Molar Refractivity: 81.6459 cm^3
• Polarizability: 29.965174 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