N-(3-amino-4-fluorophenyl)-3-methoxybenzamide

• ChemBase ID: 45436
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C14H13FN2O2/c1-19-11-4-2-3-9(7-11)14(18)17-10-5-6-12(15)13(16)8-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: OKSVNNHPGJUIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045594
• PubChem SID: 162050199
• PubChem CID: 16773254

CALCULATED PROPERTIES

• Acid pKa: 12.268898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2211173
• LogD (pH = 7.4): 2.2212284
• Log P: 2.2212353
• Molar Refractivity: 72.9715 cm^3
• Polarizability: 26.273129 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