Fluvalinate
| PubChem CID | 50516 |
| Molecular Formula | C26H22ClF3N2O3 |
| Structure |
|
| Synonyms |
FLUVALINATE
69409-94-5 Apistan Kartan Mavrik aquaflow Minadox SPUR ZR 3210 Mavrik 2E Mavrik 25EC Spur 22EW DL-Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, cyano(3-phenoxyphenyl)methyl ester CHEBI:5135 DTXSID7024110 364G5G03VC Mavrik HR Fluvalinate [ANSI] Caswell No. 934 Cyano(3-phenoxyphenyl)methyl 2-((2-chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoate DL-Valine, N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester Valine, N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester Fluvalinate (Mixture of 4 Diastereomers) HSDB 6659 Fluvalinate [ANSI:ISO] EPA Pesticide Chemical Code 109302 UNII-364G5G03VC AI3-29426 Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, cyano(3-phenoxyphenyl)methyl ester DL-Valine, N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester; Fluvalinate; Fluvalinate I; Fluvalinate II; ZR 3210 rac-Fluvalinate-d5 ZR-3210 starbld0028652 FLUVALINATE [MI] FLUVALINATE [ISO] FLUVALINATE [HSDB] N-(2-Chloro-4-(trifluoromethyl)phenyl)-DL-valine cyano(3-phenoxyphenyl)methyl ester N-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyl)-DL-valine alpha-cyano-phenoxybenzyl ester (RS)-alpha-Cyano-3-phenoxybenzyl (R)-2-(2-chloro-4-(trifluoromethyl)anilino-3-methyl-butanoate) SCHEMBL116510 DTXCID904110 CHEMBL3185183 Tox21_200245 AKOS040751830 [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate N-(2-Chloro-4-(trifluoromethyl)phenyl)-DL-valine (+)-cyano(3-phenoxyphenyl)methyl ester NCGC00248576-01 NCGC00257799-01 Fluvalinate 100 microg/mL in Acetonitrile 1ST001321 CAS-69409-94-5 DB-114562 NS00009151 Q408440 cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate (RS)-a-Cyano-3-phenoxybenzyl 2-(2-chloro-4-(trifluoromethyl)anilino-3-methylbutanoate) Cyano(3-phenoxyphenyl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate # N-(2-Chloro-4-(trifluoromethyl)phenyl)-DL-valine, (+-)-cyano(3-phenoxyphenyl)methyl ester N-[2-Chloro-4-(trifluoromethyl)phenyl]-valine cyano(3-phenoxyphenyl)methyl ester 2-((2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)AMINO(-3-METHYLBUTYL CYANO(4-PHENOXYPHENYL)ACETATE BENZENEACETIC ACID, .ALPHA.-CYANO-4-PHENOXY-, 2-((2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)AMINO)-3-METHYLBUTYL ESTER |
Computed Descriptors
| IUPAC Name | [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate |
| SMILES | CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl |
| Canonical SMILES | CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl |
| InChI | InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 |
| InChIKey | INISTDXBRIBGOC-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 502.9 g/mol |
| XLogP3 | 7.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Exact Mass | 502.127 |
| Monoisotopic Mass | 502.127 |
| Topological Polar Surface Area | 71.4 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 735 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Annotation
1 pairs of Verified P450 and Fluvalinate
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Locusta migratoria | CYP9AQ1 | R |