2,3,5,6-Tetrafluorobenzyl(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate | C15H12Cl2F4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)49YM
FormulaC15H12Cl2F4O2
IUPAC InChI Key
DDVNRFNDOPPVQJ-WRWORJQWSA-N
IUPAC InChI
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m0/s1
IUPAC Name
(2,3,5,6-tetrafluorophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Common Name2,3,5,6-Tetrafluorobenzyl(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
Canonical SMILES (Daylight)
O=C([C@H]1[C@@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335614
ChemSpider ID17340780
ChEMBL ID 1978506
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:46:04 (hh:mm:ss)

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