(5Z)-5-[3-(Trifluoromethyl)benzylidene]-2,4-imidazolidinedione | C11H7F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S3ZQ
FormulaC11H7F3N2O2
IUPAC InChI Key
MILYCRZXXXKJFB-YVMONPNESA-N
IUPAC InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(17)16-10(18)15-8/h1-5H,(H2,15,16,17,18)/b8-5-
IUPAC Name
(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]imidazolidine-2,4-dione
Common Name(5Z)-5-[3-(Trifluoromethyl)benzylidene]-2,4-imidazolidinedione
Canonical SMILES (Daylight)
O=C1NC(=O)/C(=C/c2cccc(c2)C(F)(F)F)/N1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID72135
ChemSpider ID4950786
ChEMBL ID 36681
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time14:12:12 (hh:mm:ss)

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