4-Amino-N-[4-(trifluoromethyl)phenyl]benzamide | C14H11F3N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AC64
FormulaC14H11F3N2O
IUPAC InChI Key
YUWBBWHECQSIKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11F3N2O/c15-14(16,17)10-3-7-12(8-4-10)19-13(20)9-1-5-11(18)6-2-9/h1-8H,18H2,(H,19,20)
IUPAC Name
4-amino-N-[4-(trifluoromethyl)phenyl]benzamide
Common Name4-Amino-N-[4-(trifluoromethyl)phenyl]benzamide
Canonical SMILES (Daylight)
Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(F)(F)F
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181218
ChemSpider ID16817819
ChEMBL ID 261598
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
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 Time19 days, 15:44:54 (hh:mm:ss)

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