3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile
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![3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/f0f0154ccee14bc0a46ec98cd125e2f0.png "3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile")
3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile
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CAS No:
143701-75-1
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Formula:
C15H12F3NO4S
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Chemical Name:
3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile
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Synonyms:
2-cyano-3-cyclopropyl-1-(2-methylsulphonyl-4-trifluoromethylphenyl)propan-1,3-dione; 2-cyano-3-cyclopropyl-1-(2-methanesulfonyl-4-trifluoromethylphenyl)propane-1,3-dione; Diketonitrile-isoxaflutole; 2-cyano-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-cyclopropylpropan-1,3-dione;
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CAS No:
Description
2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.
3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile Basic Attributes
359.32000
359.04391352
Drug Information
alpha(-(cyclopropylcarbonyl)-2-(methyvlsulfonyl)-beta-oxo-4-(trifluromethyl)benzenepropanenitrile)
3-Cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3 -oxopropanenitrile Use and Manufacturing
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Diketonitrile (RPA 202248) is a known environmental transformation product of Isoxaflutole.
Computed Properties
Molecular Weight:359.3
XLogP3:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:5
Exact Mass:359.04391352
Monoisotopic Mass:359.04391352
Topological Polar Surface Area:100
Heavy Atom Count:24
Complexity:682
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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