N-(3-aminophenyl)-2-(3-fluorophenoxy)acetamide

• ChemBase ID: 45543
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(Nc1cc(N)ccc1)COc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)COc1cccc(c1)F
• InChI: InChI=1S/C14H13FN2O2/c15-10-3-1-6-13(7-10)19-9-14(18)17-12-5-2-4-11(16)8-12/h1-8H,9,16H2,(H,17,18)
• InChIKey: AHAUJRKOPBPSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(3-fluorophenoxy)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(3-fluorophenoxy)acetamide
• Synonyms: N-(3-Aminophenyl)-2-(3-fluorophenoxy)acetamide

Database IDs

• MDL Number: MFCD09738934
• PubChem SID: 162050306
• PubChem CID: 16792137

CALCULATED PROPERTIES

• Acid pKa: 12.55485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0336776
• LogD (pH = 7.4): 2.0415316
• Log P: 2.0416358
• Molar Refractivity: 71.7999 cm^3
• Polarizability: 26.296907 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