C22H15F7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ODM8
FormulaC22H15F7O
IUPAC InChI Key
YJUHXJQZJUQYJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3
IUPAC Name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
Common Name
Canonical SMILES (Daylight)
CCCc1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1)F)F)(F)F
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID1781094
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:56:06 (hh:mm:ss)

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