C19H13F10NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NZX4
FormulaC19H13F10NO
IUPAC InChI Key
PFYDMBMBWZWHAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13F10NO/c20-9-8(10(21)12(23)13(24)11(9)22)5-30-3-1-7(2-4-30)6-31-19-17(28)15(26)14(25)16(27)18(19)29/h7H,1-6H2
IUPAC Name
4-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
Common Name
Canonical SMILES (Daylight)
Fc1c(OCC2CCN(CC2)Cc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769098
ChEMBL ID 296439
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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Current Processing StateCompleted
Total Processing Time3:24:15 (hh:mm:ss)

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