8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C8H13F3N2O2S — CID 139490346

IUPAC8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)5-16(14,15)13-6-1-2-7(13)4-12-3-6/h6-7,12H,1-5H2
InChIKeyRRAJWAWDRRKUPT-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.31
Rot. Bonds2

About 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 139490346) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID139490346
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)5-16(14,15)13-6-1-2-7(13)4-12-3-6/h6-7,12H,1-5H2
InChIKeyRRAJWAWDRRKUPT-UHFFFAOYSA-N
XLogP0.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 139490346) is 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is O=S(=O)(CC(F)(F)F)N1C2CCC1CNC2.
What is the InChIKey of 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is RRAJWAWDRRKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)5-16(14,15)13-6-1-2-7(13)4-12-3-6/h6-7,12H,1-5H2.
What are the key properties of 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 258.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 139490346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).