(1R,2S)-2-Fluoro-2-[4-(trifluoromethyl)phenyl]cyclopropanamine | C10H9F4N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M0EA
FormulaC10H9F4N
IUPAC InChI Key
UHPFUDXNUSLKBE-BDAKNGLRSA-N
IUPAC InChI
InChI=1S/C10H9F4N/c11-9(5-8(9)15)6-1-3-7(4-2-6)10(12,13)14/h1-4,8H,5,15H2/t8-,9+/m1/s1
IUPAC Name
Common Name(1R,2S)-2-Fluoro-2-[4-(trifluoromethyl)phenyl]cyclopropanamine
Canonical SMILES (Daylight)
N[C@@H]1C[C@]1(F)c1ccc(cc1)C(F)(F)F
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67107
ChemSpider ID24686751
ChEMBL ID 446059
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9 days, 5:35:40 (hh:mm:ss)

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