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

C11H20ClF3N2O2S — CID 120875420

IUPAC3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(CCCC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H19F3N2O2S.ClH/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;1H
InChIKeyXMHNEDPSTYOIBK-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.91
Rot. Bonds4

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

3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120875420) has the molecular formula C11H20ClF3N2O2S and a molecular weight of 336.81 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120875420
Molecular FormulaC11H20ClF3N2O2S
Molecular Weight336.81 g/mol
Exact Mass336.09
IUPAC Name3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(CCCC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H19F3N2O2S.ClH/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;1H
InChIKeyXMHNEDPSTYOIBK-UHFFFAOYSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120875420) is 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XMHNEDPSTYOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S.ClH/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;1H.
What are the key properties of 3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(4,4,4-trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 336.81 g/mol, XLogP of 1.91, 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;hydrochloride is sourced from PubChem (CID 120875420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).