Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43411
Common Name:	Flecainide
Systematic Name:	N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1378 (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:	C17H20F6N2O3
InChIKey:	DJBNUMBKLMJRSA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzamides [C0000178]
MoNA MS spectra:	View MS spectra
SMILES:	C1CCNC(C1)CNC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Studies:	-

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External database links:

PubChem CID:	3356
CHEBI ID:	127588
HMDB ID:	HMDB0015326
KEGG ID:	C07001
Chemspider ID:	3239
EPA CompTox DB:	DTXCID403054
Plant Metabolite Hub(Pmhub):	MS000001578

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