Summary

IMPPAT Phytochemical identifier: IMPHY015851

Phytochemical name: N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide

Synonymous chemical names:
n-(2-trifluoromethylphenyl)-pyridine-3-carboxamide, oxime, n-(2-trifluromethylphenyl)-pyridine-3-carboxamide oxime

External chemical identifiers:
CID:550559, ZINC:ZINC000004335895, MolPort-001-821-074

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Chemical structure information

SMILES:
ON/C(=Nc1ccccc1C(F)(F)F)/c1cccnc1

InChI:
InChI=1S/C13H10F3N3O/c14-13(15,16)10-5-1-2-6-11(10)18-12(19-20)9-4-3-7-17-8-9/h1-8,20H,(H,18,19)

InChIKey:
QBQQPVCKEDSAHQ-UHFFFAOYSA-N

DeepSMILES:
ON/C=Ncccccc6CF)F)F)))))))))/ccccnc6

Functional groups:
CF, c/N=C(/c)NO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Nc1ccccc1)c1cccnc1

Scaffold Graph/Node level:
C1CCC(NCC2CCCNC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Trifluoromethylbenzenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -1.147

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Chemical structure download