4-[3-(2-Fluorophenoxy)propyl]morpholine | C13H18FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)34XN
FormulaC13H18FNO2
IUPAC InChI Key
ZKMFTDFVDFOUAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18FNO2/c14-12-4-1-2-5-13(12)17-9-3-6-15-7-10-16-11-8-15/h1-2,4-5H,3,6-11H2
IUPAC Name
4-[3-(2-fluorophenoxy)propyl]morpholine
Common Name4-[3-(2-Fluorophenoxy)propyl]morpholine
Canonical SMILES (Daylight)
Fc1ccccc1OCCCN1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID324164
ChemSpider ID1551137
ChEMBL ID 1430434
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 6:04:13 (hh:mm:ss)

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