1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane

C13H23F3N2O2S — CID 83047394

IUPAC1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCNCC12CCCCC2
InChIInChI=1S/C13H23F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18-9-8-17-11-12(18)5-2-1-3-6-12/h17H,1-11H2
InChIKeyLQPSGSGHMRETGH-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.27
Rot. Bonds4

About 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane

1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 83047394) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane
PubChem CID83047394
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCNCC12CCCCC2
InChIInChI=1S/C13H23F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18-9-8-17-11-12(18)5-2-1-3-6-12/h17H,1-11H2
InChIKeyLQPSGSGHMRETGH-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane (CID 83047394) is 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane is O=S(=O)(CCCC(F)(F)F)N1CCNCC12CCCCC2.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is LQPSGSGHMRETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18-9-8-17-11-12(18)5-2-1-3-6-12/h17H,1-11H2.
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane?
1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 328.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 83047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).