N-{4-[Chloro(difluoro)methoxy]phenylacetamide | C9H8ClF2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V9JY
FormulaC9H8ClF2NO2
IUPAC InChI Key
RNAQYXPBRBVEBQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8ClF2NO2/c1-6(14)13-7-2-4-8(5-3-7)15-9(10,11)12/h2-5H,1H3,(H,13,14)
IUPAC Name
N-[4-(chloro-difluoromethoxy)phenyl]acetamide
Common NameN-{4-[Chloro(difluoro)methoxy]phenylacetamide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)OC(Cl)(F)F
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID62610
ChemSpider ID783252
ChEMBL ID 1726413
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6 days, 15:59:39 (hh:mm:ss)

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