4-[(E)-2-(2,6-Difluorophenyl)vinyl]-N-ethylaniline | C16H15F2N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FISD
FormulaC16H15F2N
IUPAC InChI Key
JYHUYKWMNGNMOO-DHZHZOJOSA-N
IUPAC InChI
InChI=1S/C16H15F2N/c1-2-19-13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11,19H,2H2,1H3/b11-8+
IUPAC Name
Common Name4-[(E)-2-(2,6-Difluorophenyl)vinyl]-N-ethylaniline
Canonical SMILES (Daylight)
CCNc1ccc(cc1)/C=C/c1c(F)cccc1F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298799
ChemSpider ID58109027
ChEMBL ID 3314418
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:16:12 (hh:mm:ss)

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