C14H19FN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QNZY
FormulaC14H19FN2
IUPAC InChI Key
RPWUTEXLVPDNEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-9-12(15)5-6-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
IUPAC Name
N,N-diethyl-2-(6-fluoro-1H-indol-3-yl)ethanamine
Common Name
Canonical SMILES (Daylight)
CCN(CCc1c[nH]c2c1ccc(c2)F)CC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355995
ChEMBL ID 444612
Visibility Public
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Format

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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 Time21:26:28 (hh:mm:ss)

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