2-(Trifluoromethyl)aniline | C7H6F3N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)098R
FormulaC7H6F3N
IUPAC InChI Key
VBLXCTYLWZJBKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
IUPAC Name
2-(Trifluoromethyl)aniline
Common Name2-(Trifluoromethyl)aniline
Canonical SMILES (Daylight)
Nc1ccccc1C(F)(F)F
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID1200381
ChemSpider ID6656
ChEMBL ID 249549
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:20:06 (hh:mm:ss)

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