2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469)

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ChEBI Name	*2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile*

ChEBI ID	CHEBI:141469

ChEBI ASCII Name	2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

Definition	A β-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C20H18F3NO

Net Charge

Average Mass

345.359

Monoisotopic Mass

345.13405

InChI

InChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3

InChIKey

FZHNJBVBSYNCGX-UHFFFAOYSA-N

SMILES

C=1(C=CC(=CC1)C(C)(C)C)C(C(=O)C=2C=CC=CC2C(F)(F)F)C#N

Roles Classification
Biological Role(s):	mitochondrial respiratory-chain inhibitor

Application(s):	acaricide A substance used to destroy pests of the subclass Acari (mites and ticks).

ChEBI Ontology
Outgoing	2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469) has role acaricide (CHEBI:22153) 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469) has role mitochondrial respiratory-chain inhibitor (CHEBI:25355) 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469) is a β-ketonitrile (CHEBI:51854) 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469) is a (trifluoromethyl)benzenes (CHEBI:83565) 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile (CHEBI:141469) is a aromatic ketone (CHEBI:76224)

Last Modified

10 May 2019

General Comment
2018-07-19	The keto form shown here is the dominant tautomer according to MarvinSketch 18.16 tautomer generator.