3-amino-4-fluoro-N-methoxybenzamide

• ChemBase ID: 815582
• Molecular Formular: C8H9FN2O2
• Molecular Mass: 184.1676632
• Monoisotopic Mass: 184.06480576
• SMILES: c1(cc(c(cc1)F)N)C(=O)NOC
• Canonical SMILES: CONC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C8H9FN2O2/c1-13-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: VTAXISHFQUXLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N-methoxybenzamide
• IUPAC Traditional name: 3-amino-4-fluoro-N-methoxybenzamide
• Synonyms: 3-amino-4-fluoro-N-methoxybenzamide

Database IDs

• CAS Number: 348165-47-9

CALCULATED PROPERTIES

• Acid pKa: 12.553512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51241785
• LogD (pH = 7.4): 0.5124381
• Log P: 0.5124411
• Molar Refractivity: 46.3001 cm^3
• Polarizability: 16.621523 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%