Pyrrolidine,1-(3,4-difluoro-6-methylbenzoyl)- | C12H13F2NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XLP7
FormulaC12H13F2NO
IUPAC InChI Key
OMNXMXCZSVIIJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13F2NO/c1-8-6-10(13)11(14)7-9(8)12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3
IUPAC Name
(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone
Common NamePyrrolidine,1-(3,4-difluoro-6-methylbenzoyl)-
Canonical SMILES (Daylight)
O=C(c1cc(F)c(cc1C)F)N1CCCC1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151014
ChemSpider ID515896
ChEMBL ID 1878369
Visibility Public
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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 Time2 days, 22:17:27 (hh:mm:ss)

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