C18H16Cl2F3NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4MOF
FormulaC18H16Cl2F3NO3
IUPAC InChI Key
BGTJILXSDGGMGI-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C18H16Cl2F3NO3/c1-9-6-11(7-10(2)15(9)25)17(16(26)27-3,18(21,22)23)24-12-4-5-13(19)14(20)8-12/h4-8,24-25H,1-3H3/t17-/m0/s1
IUPAC Name
methyl (2S)-2-[(3,4-dichlorophenyl)amino]-3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethylphenyl)propanoate
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@](C(F)(F)F)(c1cc(C)c(c(c1)C)O)Nc1ccc(c(c1)Cl)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713766
ChEMBL ID 588513
Visibility Public
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1H NMR Spectrum

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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 Time2:22:05 (hh:mm:ss)

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