1H,1H,2H,2H-Perfluorooctanol | C8H5F13O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FJNS
FormulaC8H5F13O
IUPAC InChI Key
GRJRKPMIRMSBNK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
IUPAC Name
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol
Common Name1H,1H,2H,2H-Perfluorooctanol
Canonical SMILES (Daylight)
OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID1778390
ChemSpider ID62741
ChEMBL ID 3181857
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 Time4:58:04 (hh:mm:ss)

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