N-(3-amino-4-fluorophenyl)-2-phenoxyacetamide

• ChemBase ID: 45539
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c1(cc(NC(=O)COc2ccccc2)ccc1F)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)F)COc1ccccc1
• InChI: InChI=1S/C14H13FN2O2/c15-12-7-6-10(8-13(12)16)17-14(18)9-19-11-4-2-1-3-5-11/h1-8H,9,16H2,(H,17,18)
• InChIKey: OEYBILZPMMEAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-phenoxyacetamide
• Synonyms: N-(3-Amino-4-fluorophenyl)-2-phenoxyacetamide

Database IDs

• MDL Number: MFCD09733446
• PubChem SID: 162050302
• PubChem CID: 16786691

CALCULATED PROPERTIES

• Acid pKa: 12.623693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0414996
• LogD (pH = 7.4): 2.0416315
• Log P: 2.0416358
• Molar Refractivity: 71.7999 cm^3
• Polarizability: 26.298088 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