C19H19F3N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QS63
FormulaC19H19F3N2O
IUPAC InChI Key
ACRMUUVSFAYPRI-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C19H19F3N2O/c20-19(21,22)18(11-9-13-5-6-13)17(25)23-15-3-1-2-4-16(15)24(18)12-10-14-7-8-14/h1-4,13-14H,5-8,10,12H2,(H,23,25)/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1Nc2ccccc2N([C@@]1(C#CC1CC1)C(F)(F)F)CCC1CC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769299
ChEMBL ID 48286
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:34:46 (hh:mm:ss)

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