(3R)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine | C17H18F3NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YCM0
FormulaC17H18F3NO
IUPAC InChI Key
RTHCYVBBDHJXIQ-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
IUPAC Name
(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Common Name(3R)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine
Canonical SMILES (Daylight)
CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID357006
ChemSpider ID1265981
ChEMBL ID 153036
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
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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, 13:45:57 (hh:mm:ss)

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