N-(5-amino-2-fluorophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide

• ChemBase ID: 23213
• Molecular Formular: C16H16ClFN2O2
• Molecular Mass: 322.7618432
• Monoisotopic Mass: 322.08843366
• SMILES: c1(NC(=O)COc2cc(c(c(c2)C)Cl)C)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C16H16ClFN2O2/c1-9-5-12(6-10(2)16(9)17)22-8-15(21)20-14-7-11(19)3-4-13(14)18/h3-7H,8,19H2,1-2H3,(H,20,21)
• InChIKey: UIXPLPIUYXENER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997376
• PubChem SID: 160986520
• PubChem CID: 28306694

CALCULATED PROPERTIES

• Acid pKa: 11.161056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6686642
• LogD (pH = 7.4): 3.6724029
• Log P: 3.6725233
• Molar Refractivity: 86.6871 cm^3
• Polarizability: 31.719603 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