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

• ChemBase ID: 70519
• Molecular Formular: C19H11F5N2O2
• Molecular Mass: 394.294856
• Monoisotopic Mass: 394.0740687
• SMILES: C(=O)(c1cccnc1Oc1cc(ccc1)C(F)(F)F)Nc1c(cc(cc1)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)phenoxy]pyridine-3-carboxamide
• IUPAC Traditional name: diflufenican
• Synonyms: N-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)-phenoxy)nicotinamide; N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide; Brodal; Canyon; Diflufenicanil; FR 1078; Kwarc; Legato; Diflufenican; Diflufenican; 吡氟酰草胺

Database IDs

• CAS Number: 83164-33-4
• MDL Number: MFCD01311804
• Beilstein Number: 4212494
• PubChem SID: 162036234; 24869323
• PubChem CID: 91735

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: 33.01755 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: US4589800
• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H11F5N2O2

DETAILS

Sigma Aldrich - 45751

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - 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)