N-(3-Fluorophenyl)acrylamide | C9H8FNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0E3Q
FormulaC9H8FNO
IUPAC InChI Key
VUJVAXXKUPXVPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8FNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
IUPAC Name
N-(3-fluorophenyl)prop-2-enamide
Common NameN-(3-Fluorophenyl)acrylamide
Canonical SMILES (Daylight)
C=CC(=O)Nc1cccc(c1)F
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50637
ChemSpider ID2683559
ChEMBL ID 2426253
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 Time14:25:05 (hh:mm:ss)

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