N-(5-amino-2-fluorophenyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 23245
• Molecular Formular: C16H17FN2O4
• Molecular Mass: 320.3155832
• Monoisotopic Mass: 320.11723525
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C16H17FN2O4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-12-8-10(18)4-5-11(12)17/h4-8H,18H2,1-3H3,(H,19,20)
• InChIKey: PPQASIPFMHWXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3,4,5-trimethoxybenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD09046991
• PubChem SID: 160986552
• PubChem CID: 16774595

CALCULATED PROPERTIES

• Acid pKa: 10.670611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9032243
• LogD (pH = 7.4): 1.9056362
• Log P: 1.9058928
• Molar Refractivity: 85.8979 cm^3
• Polarizability: 31.365845 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false