5,5,5-Trifluoro-4-hydroxy-1-(1-piperidinyl)-4-(trifluoromethyl)-2-pentanone | C11H15F6NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZA3F
FormulaC11H15F6NO2
IUPAC InChI Key
LQVHDUSBAFJEQI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15F6NO2/c12-10(13,14)9(20,11(15,16)17)6-8(19)7-18-4-2-1-3-5-18/h20H,1-7H2
IUPAC Name
5,5,5-trifluoro-4-hydroxy-1-piperidin-1-yl-4-(trifluoromethyl)pentan-2-one
Common Name5,5,5-Trifluoro-4-hydroxy-1-(1-piperidinyl)-4-(trifluoromethyl)-2-pentanone
Canonical SMILES (Daylight)
O=C(CC(C(F)(F)F)(C(F)(F)F)O)CN1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335237
ChemSpider ID336380
ChEMBL ID 1967678
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:21:45 (hh:mm:ss)

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