N-(5-amino-2-methoxyphenyl)-3-fluorobenzamide

• ChemBase ID: 258255
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccc(c1)F)N
• InChI: InChI=1S/C14H13FN2O2/c1-19-13-6-5-11(16)8-12(13)17-14(18)9-3-2-4-10(15)7-9/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: ZQCYCWDMHIIHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-3-fluorobenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-3-fluorobenzamide
• Synonyms: N-(5-amino-2-methoxyphenyl)-3-fluorobenzamide

Database IDs

• MDL Number: MFCD09043048
• PubChem SID: 164314165
• PubChem CID: 16770760

CALCULATED PROPERTIES

• Acid pKa: 11.820221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1848545
• LogD (pH = 7.4): 2.2207403
• Log P: 2.2212353
• Molar Refractivity: 72.9715 cm^3
• Polarizability: 26.272419 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%