N-(4-Fluorobenzyl)-3,3-dimethylbutanamide | C13H18FNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JOZX
FormulaC13H18FNO
IUPAC InChI Key
YYONDZPKHGEGSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18FNO/c1-13(2,3)8-12(16)15-9-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
IUPAC Name
N-[(4-fluorophenyl)methyl]-3,3-dimethylbutanamide
Common NameN-(4-Fluorobenzyl)-3,3-dimethylbutanamide
Canonical SMILES (Daylight)
CC(C)(CC(=O)NCc1ccc(cc1)F)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID282203
ChemSpider ID702712
ChEMBL ID 1432312
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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