4-Nitrophenyl4-(trifluoromethyl)benzoate | C14H8F3NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U86M
FormulaC14H8F3NO4
IUPAC InChI Key
PEYJNSMYALTQJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H8F3NO4/c15-14(16,17)10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H
IUPAC Name
(4-nitrophenyl) 4-(trifluoromethyl)benzoate
Common Name4-Nitrophenyl4-(trifluoromethyl)benzoate
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)C(F)(F)F)Oc1ccc(cc1)[N+](=O)[O-]
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID174065
ChemSpider ID463857
ChEMBL ID 3272639
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 Time9 days, 14:43:23 (hh:mm:ss)

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