trifloxystrobin | C20H19F3N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F6F6
FormulaC20H19F3N2O4
IUPAC InChI Key
ONCZDRURRATYFI-TVJDWZFNSA-N
IUPAC InChI
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
IUPAC Name
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
Common Nametrifloxystrobin
Canonical SMILES (Daylight)
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID39832
ChemSpider ID9839700
ChEMBL ID 1897483
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3 days, 6:37:09 (hh:mm:ss)

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