N-[(1R)-1-(4-Fluorophenyl)ethyl]-2-phenylacetamide | C16H16FNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I4MT
FormulaC16H16FNO
IUPAC InChI Key
BEECSMWWLSKPCF-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H16FNO/c1-12(14-7-9-15(17)10-8-14)18-16(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1
IUPAC Name
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide
Common NameN-[(1R)-1-(4-Fluorophenyl)ethyl]-2-phenylacetamide
Canonical SMILES (Daylight)
c1c(F)ccc(c1)[C@H](NC(=O)Cc1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323631
ChemSpider ID2001719
ChEMBL ID 1414623
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:39:25 (hh:mm:ss)

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