3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane

C12H22FNO2S — CID 112564651

IUPAC3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C12H22FNO2S/c1-2-17(15,16)7-3-6-12(13)8-10-4-5-11(9-12)14-10/h10-11,14H,2-9H2,1H3
InChIKeyGIFFJKRAENHUCV-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.82
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane

3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane (PubChem CID 112564651) has the molecular formula C12H22FNO2S and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane
PubChem CID112564651
Molecular FormulaC12H22FNO2S
Molecular Weight263.38 g/mol
Exact Mass263.14
IUPAC Name3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCCS(=O)(=O)CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C12H22FNO2S/c1-2-17(15,16)7-3-6-12(13)8-10-4-5-11(9-12)14-10/h10-11,14H,2-9H2,1H3
InChIKeyGIFFJKRAENHUCV-UHFFFAOYSA-N
XLogP1.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 105156305
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 105156428
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 105156458
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
CID 105174416
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-methylhexan-2-amine
CID 105174443
2-[Fluoro-(3-methylsulfonylcyclohexyl)methyl]piperidine
CID 106635090
2-[Fluoro-(3-methylsulfonylcyclohexyl)methyl]pyrrolidine
CID 106640581
3-Fluoro-3-(2-propylsulfonylethyl)-8-azabicyclo[3.2.1]octane
CID 106735919
3-(2-Tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106735920

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane (CID 112564651) is 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane is CCS(=O)(=O)CCCC1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The InChIKey is GIFFJKRAENHUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2S/c1-2-17(15,16)7-3-6-12(13)8-10-4-5-11(9-12)14-10/h10-11,14H,2-9H2,1H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane has a molecular weight of 263.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)-3-fluoro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112564651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).