3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

C11H19F3N2O2S — CID 83059422

IUPAC3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-7-19(17,18)16-6-4-9-2-3-10(8-16)15-9/h9-10,15H,1-8H2
InChIKeyLMYPKDIQQYCSAR-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.49
Rot. Bonds4

About 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 83059422) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID83059422
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-7-19(17,18)16-6-4-9-2-3-10(8-16)15-9/h9-10,15H,1-8H2
InChIKeyLMYPKDIQQYCSAR-UHFFFAOYSA-N
XLogP1.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (CID 83059422) is 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(CCCC(F)(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LMYPKDIQQYCSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-7-19(17,18)16-6-4-9-2-3-10(8-16)15-9/h9-10,15H,1-8H2.
What are the key properties of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 300.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 83059422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).