N-Isopropyl-3-(trifluoromethyl)benzamide | C11H12F3NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PYPL
FormulaC11H12F3NO
IUPAC InChI Key
SBYDPANTRXQTOZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H12F3NO/c1-7(2)15-10(16)8-4-3-5-9(6-8)11(12,13)14/h3-7H,1-2H3,(H,15,16)
IUPAC Name
N-propan-2-yl-3-(trifluoromethyl)benzamide
Common NameN-Isopropyl-3-(trifluoromethyl)benzamide
Canonical SMILES (Daylight)
CC(NC(=O)c1cccc(c1)C(F)(F)F)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID133672
ChemSpider ID1230504
ChEMBL ID 1577244
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:47:25 (hh:mm:ss)

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