(Z)-Fluoro-N,N-dimethyl((trifluoromethyl)phosphinidene)methanamine | C4H6F4NP | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NMVH
FormulaC4H6F4NP
IUPAC InChI Key
NEUFFKJCFPESFC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H8F4NP/c1-9(2)3(5)10-4(6,7)8/h3,10H,1-2H3
IUPAC Name
1-fluoro-N,N-dimethyl-1-(trifluoromethylphosphanylidene)methanamine
Common Name(Z)-Fluoro-N,N-dimethyl((trifluoromethyl)phosphinidene)methanamine
Canonical SMILES (Daylight)
CN(/C(=P/C(F)(F)F)/F)C
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42800
ChemSpider ID331821
ChEMBL ID 1980015
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time17 days, 2:24:14 (hh:mm:ss)

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