3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane

C15H27F3N2S — CID 116627523

IUPAC3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(C)C1CNC2(CCCCC2)CN1CCSC(F)(F)F
InChIInChI=1S/C15H27F3N2S/c1-12(2)13-10-19-14(6-4-3-5-7-14)11-20(13)8-9-21-15(16,17)18/h12-13,19H,3-11H2,1-2H3
InChIKeyXHGFNXGOAQSKFW-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.87
Rot. Bonds4

About 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane

3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 116627523) has the molecular formula C15H27F3N2S and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane
PubChem CID116627523
Molecular FormulaC15H27F3N2S
Molecular Weight324.46 g/mol
Exact Mass324.18
IUPAC Name3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(C)C1CNC2(CCCCC2)CN1CCSC(F)(F)F
InChIInChI=1S/C15H27F3N2S/c1-12(2)13-10-19-14(6-4-3-5-7-14)11-20(13)8-9-21-15(16,17)18/h12-13,19H,3-11H2,1-2H3
InChIKeyXHGFNXGOAQSKFW-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane (CID 116627523) is 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane is CC(C)C1CNC2(CCCCC2)CN1CCSC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is XHGFNXGOAQSKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2S/c1-12(2)13-10-19-14(6-4-3-5-7-14)11-20(13)8-9-21-15(16,17)18/h12-13,19H,3-11H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane?
3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 324.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 116627523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).