C18H18ClF3N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HXG6
FormulaC18H18ClF3N2O
IUPAC InChI Key
YKZYXYXWCSUFHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18ClF3N2O/c19-15-4-5-17(25)13(10-15)12-23-6-8-24(9-7-23)16-3-1-2-14(11-16)18(20,21)22/h1-5,10-11,25H,6-9,12H2
IUPAC Name
4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713918
ChEMBL ID 602557
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 Time1:58:26 (hh:mm:ss)

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