1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H19F6NO2S — CID 88575274

IUPAC1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H19F6NO2S/c1-11(14,15)12(16,17)13(18,19)23(21,22)20-8-4-6-9-5-2-3-7-10(9)20/h9-10H,2-8H2,1H3
InChIKeyMFVDYPDKPSVRSG-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.85
Rot. Bonds4

About 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 88575274) has the molecular formula C13H19F6NO2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID88575274
Molecular FormulaC13H19F6NO2S
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H19F6NO2S/c1-11(14,15)12(16,17)13(18,19)23(21,22)20-8-4-6-9-5-2-3-7-10(9)20/h9-10H,2-8H2,1H3
InChIKeyMFVDYPDKPSVRSG-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 88575274) is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MFVDYPDKPSVRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO2S/c1-11(14,15)12(16,17)13(18,19)23(21,22)20-8-4-6-9-5-2-3-7-10(9)20/h9-10H,2-8H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 367.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 88575274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).