N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 95537
• Molecular Formular: C17H16F2N2O5
• Molecular Mass: 366.3161464
• Monoisotopic Mass: 366.10272806
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)NCCc1ccc(c(c1)OC)OC)F)[O-]
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C17H16F2N2O5/c1-25-13-6-3-10(9-14(13)26-2)7-8-20-17(22)15-11(18)4-5-12(16(15)19)21(23)24/h3-6,9H,7-8H2,1-2H3,(H,20,22)
• InChIKey: KTKKWHPOSNJWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-(3,4-dimethoxyphenethyl)-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD02682096
• PubChem SID: 162082186
• PubChem CID: 2779935

CALCULATED PROPERTIES

• Acid pKa: 10.863935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9707403
• LogD (pH = 7.4): 2.97061
• Log P: 2.970742
• Molar Refractivity: 90.0846 cm^3
• Polarizability: 32.908382 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true