EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:141214 - 2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione

ChEBI IDCHEBI:141214
ChEBI Name2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione
Stars
DefinitionA β-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole.
Last Modified10 May 2019
SubmitterAdnan
DownloadsMolfile
FormulaC15H12F3NO4S
Net Charge0
Average Mass359.325
Monoisotopic Mass359.04391
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyZTTKDUXKVPEXCG-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor  An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).
Applications:
agrochemical  An agrochemical is a substance that is used in agriculture or horticulture.
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) has role agrochemical (CHEBI:33286)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) has role EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor (CHEBI:38317)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) has role herbicide (CHEBI:24527)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a (trifluoromethyl)benzenes (CHEBI:83565)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a aromatic ketone (CHEBI:76224)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a cyclopropanes (CHEBI:51454)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a nitrile (CHEBI:18379)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a sulfone (CHEBI:35850)
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione (CHEBI:141214) is a β-diketone (CHEBI:67265)
IUPAC Name 
3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile
Synonyms  Source
RPA-202248ChemIDplus
α-(cyclopropylcarbonyl)-2-(methylsulfonyl)-β-oxo-4-(trifluoromethyl)benzenepropanenitrileChemIDplus
2-cyano-3-cyclopropyl-1-[2-(methylsulphonyl)-4-trifluoromethylphenyl] propan-1,3-dioneChEBI
3-cyclopropyl-1-(α,α,α-trifluoro-2-mesyl-p-tolyl)-1,3-dioxopropane-2-nitrileChEBI
diketonitrileChEBI
Registry NumbersSources
Reaxys:8344612Reaxys
CAS:143701-75-1ChemIDplus
Citations