N-[3-(2-amino-4-fluorophenoxy)phenyl]acetamide

• ChemBase ID: 19990
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c1(c(cc(cc1)F)N)Oc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(cc1N)F
• InChI: InChI=1S/C14H13FN2O2/c1-9(18)17-11-3-2-4-12(8-11)19-14-6-5-10(15)7-13(14)16/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: IUGBMXMJDXZVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-4-fluorophenoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-(2-amino-4-fluorophenoxy)phenyl]acetamide
• Synonyms: N-[3-(2-Amino-4-fluorophenoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD08686801
• PubChem SID: 160983297
• PubChem CID: 26189661

CALCULATED PROPERTIES

• Acid pKa: 13.9145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0248895
• LogD (pH = 7.4): 2.0250175
• Log P: 2.0250194
• Molar Refractivity: 72.0786 cm^3
• Polarizability: 26.351576 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false