N-(5-amino-2-methoxyphenyl)-4-chloro-2-fluorobenzamide

• ChemBase ID: 260976
• Molecular Formular: C14H12ClFN2O2
• Molecular Mass: 294.7086832
• Monoisotopic Mass: 294.05713353
• SMILES: c1(C(=O)Nc2cc(N)ccc2OC)c(cc(cc1)Cl)F
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccc(cc1F)Cl)N
• InChI: InChI=1S/C14H12ClFN2O2/c1-20-13-5-3-9(17)7-12(13)18-14(19)10-4-2-8(15)6-11(10)16/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: PQGWPHXFGNIVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-4-chloro-2-fluorobenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-4-chloro-2-fluorobenzamide
• Synonyms: N-(5-amino-2-methoxyphenyl)-4-chloro-2-fluorobenzamide

Database IDs

• MDL Number: MFCD09808400
• PubChem SID: 164316886
• PubChem CID: 20113039

CALCULATED PROPERTIES

• Acid pKa: 11.274269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7987373
• LogD (pH = 7.4): 2.824876
• Log P: 2.82528
• Molar Refractivity: 77.7763 cm^3
• Polarizability: 28.20104 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%