N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)(2,4,6-2H3)phenoxy]pyridine-3-carboxamide

• ChemBase ID: 167391
• Molecular Formular: C19H11F5N2O2
• Molecular Mass: 394.294856
• Monoisotopic Mass: 394.0740687
• SMILES: c1cnc(c(c1)C(=O)Nc1c(cc(cc1)F)F)Oc1cccc(c1)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
• InChIKey: WYEHFWKAOXOVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)(2,4,6-^2H₃)phenoxy]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)(2,4,6-^2H₃)phenoxy]pyridine-3-carboxamide
• Synonyms: N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy-d3]-3-pyridinecarboxamide; Brodal-d3; Canyon-d3; Diflufenicanil-d3; FR 1078-d3; Kwarc-d3; Legato-d3; Diflufenican-d3

Database IDs

• PubChem SID: 162261524
• PubChem CID: 45039011

CALCULATED PROPERTIES

• Acid pKa: 8.421474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1049557
• LogD (pH = 7.4): 5.068026
• Log P: 5.1054554
• Molar Refractivity: 92.3954 cm^3
• Polarizability: 33.03682 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 161-162°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D445642

Labelled Diflufenican (D445640). (Pre and post emergence foliar absorbed herbicide for winter weed control in cereal crops; carotenoid biosynthesis inhibitor.

REFERENCES

• Conte, E., et al.: J. Agric. Food Chem., 46, 4766 (1998)