2,2,2-Trifluoro-N-[(4R,5R)-1,3,5-tribromo-6-oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-yl]acetamide | C9H3Br3F3NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JRAV
FormulaC9H3Br3F3NO2S
IUPAC InChI Key
IFSRPZREBSTVHH-QWWZWVQMSA-N
IUPAC InChI
InChI=1S/C9H3Br3F3NO2S/c10-3-4(16-8(18)9(13,14)15)1-2(5(3)17)7(12)19-6(1)11/h3-4H,(H,16,18)/t3-,4-/m1/s1
IUPAC Name
Common Name2,2,2-Trifluoro-N-[(4R,5R)-1,3,5-tribromo-6-oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-yl]acetamide
Canonical SMILES (Daylight)
O=C(C(F)(F)F)N[C@H]1[C@@H](Br)C(=O)c2c1c(Br)sc2Br
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID58303
ChemSpider ID30811289
ChEMBL ID 2375045
Visibility Public
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Processing Information

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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, 17:35:57 (hh:mm:ss)

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