Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87125
Common Name:	Diflufenican
Systematic Name:	N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
RefMet Name:	Diflufenican
Synonyms:	[PubChem Synonyms]
Exact Mass:	394.0741 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H11F5N2O2
InChIKey:	WYEHFWKAOXOVJD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Aromatic anilides [C0004712]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)Oc1c(cccn1)C(=O)Nc1ccc(cc1F)F)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91735
CHEBI ID:	81824
HMDB ID:	HMDB0251262
KEGG ID:	C18549
Chemspider ID:	82834
EPA CompTox DB:	DTXCID2021494
Plant Metabolite Hub(Pmhub):	MS000000040

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y