3-(3-Nitrophenyl)-3-(trifluoromethyl)diaziridine | C8H6F3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)47GS
FormulaC8H6F3N3O2
IUPAC InChI Key
RJKYMBCDBXHYJC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6F3N3O2/c9-8(10,11)7(12-13-7)5-2-1-3-6(4-5)14(15)16/h1-4,12-13H
IUPAC Name
Common Name3-(3-Nitrophenyl)-3-(trifluoromethyl)diaziridine
Canonical SMILES (Daylight)
O=N(=O)c1cccc(c1)C1(NN1)C(F)(F)F
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID26920
ChemSpider ID26000645
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:27:11 (hh:mm:ss)

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