3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C12H21F3N2O2S — CID 137444481

IUPAC3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-2-16-8-10-4-5-11(9-16)17(10)20(18,19)7-3-6-12(13,14)15/h10-11H,2-9H2,1H3
InChIKeyKOXNPWZBCQIGJI-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.83
Rot. Bonds5

About 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 137444481) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID137444481
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2S/c1-2-16-8-10-4-5-11(9-16)17(10)20(18,19)7-3-6-12(13,14)15/h10-11H,2-9H2,1H3
InChIKeyKOXNPWZBCQIGJI-UHFFFAOYSA-N
XLogP1.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 137444481) is 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is CCN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is KOXNPWZBCQIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-2-16-8-10-4-5-11(9-16)17(10)20(18,19)7-3-6-12(13,14)15/h10-11H,2-9H2,1H3.
What are the key properties of 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 314.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 137444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).