3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane

C14H21F6NO2S — CID 88916719

IUPAC3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H21F6NO2S/c1-11(15,16)13(17,18)14(19,20)24(22,23)21-9-7-12(8-10-21)5-3-2-4-6-12/h2-10H2,1H3
InChIKeyYSQIBGAMDOFIGS-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.25
Rot. Bonds4

About 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane

3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane (PubChem CID 88916719) has the molecular formula C14H21F6NO2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
PubChem CID88916719
Molecular FormulaC14H21F6NO2S
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H21F6NO2S/c1-11(15,16)13(17,18)14(19,20)24(22,23)21-9-7-12(8-10-21)5-3-2-4-6-12/h2-10H2,1H3
InChIKeyYSQIBGAMDOFIGS-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.25
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 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane (CID 88916719) is 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane?
The InChIKey is YSQIBGAMDOFIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO2S/c1-11(15,16)13(17,18)14(19,20)24(22,23)21-9-7-12(8-10-21)5-3-2-4-6-12/h2-10H2,1H3.
What are the key properties of 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane?
3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane has a molecular weight of 381.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 88916719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).