C22H19F3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PIJI
FormulaC22H19F3O2
IUPAC InChI Key
UKEYJENJHPCOED-ZMUQKWFASA-N
IUPAC InChI
InChI=1S/C22H19F3O2/c1-27-21-10-6-17(7-11-21)18-12-16(13-20(26)14-18)3-2-15-4-8-19(9-5-15)22(23,24)25/h2-11,13,18H,12,14H2,1H3/b3-2+/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@@H]1CC(=CC(=O)C1)/C=C/c1ccc(cc1)C(F)(F)F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937150
ChEMBL ID 1551436
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:56:22 (hh:mm:ss)

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