4-{4-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-2-ylmorpholine | C14H13F3N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UOYJ
FormulaC14H13F3N2OS
IUPAC InChI Key
PQWGRFSDDHOQIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14F3N2OS/c15-14(16,17)11-3-1-2-10(8-11)12-9-21-13(18-12)19-4-6-20-7-5-19/h1-3,8H,4-7,9H2
IUPAC Name
Common Name4-{4-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-2-ylmorpholine
Canonical SMILES (Daylight)
FC(c1cccc(c1)[C]1=CSC(=[N]=1)N1CCOCC1)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298931
ChemSpider ID30556251
ChEMBL ID 3323471
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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, 15:26:55 (hh:mm:ss)

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