N-(3-amino-2-methylphenyl)-2-(3-fluorophenoxy)acetamide

• ChemBase ID: 45544
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(c(NC(=O)COc2cc(F)ccc2)cccc1N)C
• Canonical SMILES: Fc1cccc(c1)OCC(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C15H15FN2O2/c1-10-13(17)6-3-7-14(10)18-15(19)9-20-12-5-2-4-11(16)8-12/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: DZPQFVFIXYHDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737687
• PubChem SID: 162050307
• PubChem CID: 16790901

CALCULATED PROPERTIES

• Acid pKa: 12.601971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5483549
• LogD (pH = 7.4): 2.5549693
• Log P: 2.555057
• Molar Refractivity: 76.8411 cm^3
• Polarizability: 28.056862 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