N-(4-amino-2-methoxyphenyl)-4-fluorobenzamide

• ChemBase ID: 45511
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc(N)ccc1NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O2/c1-19-13-8-11(16)6-7-12(13)17-14(18)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: LREHHDOXRGTVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)-4-fluorobenzamide
• Synonyms: N-(4-Amino-2-methoxyphenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09049588
• PubChem SID: 162050274
• PubChem CID: 16777140

CALCULATED PROPERTIES

• Acid pKa: 11.917289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2170389
• LogD (pH = 7.4): 2.2211697
• Log P: 2.2212353
• Molar Refractivity: 72.9715 cm^3
• Polarizability: 26.271898 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