N-(5-amino-2-fluorophenyl)-3-methoxybenzamide

• ChemBase ID: 45435
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C14H13FN2O2/c1-19-11-4-2-3-9(7-11)14(18)17-13-8-10(16)5-6-12(13)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: QQMPAKGDJOHSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3-methoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3-methoxybenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-3-methoxybenzamide

Database IDs

• MDL Number: MFCD09043489
• PubChem SID: 162050198
• PubChem CID: 16771191

CALCULATED PROPERTIES

• Acid pKa: 10.60818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2177138
• LogD (pH = 7.4): 2.2209327
• Log P: 2.2212353
• Molar Refractivity: 72.9715 cm^3
• Polarizability: 26.272768 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