2,3,5,6-tetrafluoro-4-methoxybenzamide

• ChemBase ID: 1597
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: C(=O)(N)c1c(F)c(c(c(c1F)F)OC)F
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)C(=O)N
• InChI: InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
• InChIKey: JTXPTSGPUNTKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-methoxybenzamide
• IUPAC Traditional name: C8H5F4NO2
• Synonyms: 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

Database IDs

• PubChem SID: 160965054; 46504979
• PubChem CID: 657081

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2370266
• LogD (pH = 7.4): 1.2373363
• Log P: 1.2370226
• Molar Refractivity: 42.4652 cm^3
• Polarizability: 15.121081 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -2.86
• Solubility (Water): 3.09e-01 g/l

DETAILS

DrugBank - DB01827

Drug information: experimental