4,4,4-Trifluoro-3-hydroxy-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)butanamide | C13H13F6NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4I2X
FormulaC13H13F6NO2
IUPAC InChI Key
DAEVIZJJMYWLCO-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C13H13F6NO2/c1-8(9-5-3-2-4-6-9)20-10(21)7-11(22,12(14,15)16)13(17,18)19/h2-6,8,22H,7H2,1H3,(H,20,21)/t8-/m0/s1
IUPAC Name
4,4,4-trifluoro-3-hydroxy-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)butanamide
Common Name4,4,4-Trifluoro-3-hydroxy-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)butanamide
Canonical SMILES (Daylight)
FC(F)(F)C(O)(C(F)(F)F)CC(=O)N[C@H](c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327304
ChemSpider ID1657045
ChEMBL ID 1523383
Visibility Public
Molecule Tags

Format

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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, 14:33:23 (hh:mm:ss)

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