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

C14H24FNO2S — CID 112564566

IUPAC3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1CCCC(C2(F)CC3CCC(C2)N3)C1
InChIInChI=1S/C14H24FNO2S/c1-19(17,18)13-4-2-3-10(7-13)14(15)8-11-5-6-12(9-14)16-11/h10-13,16H,2-9H2,1H3
InChIKeyVWKYMMMWSUSEKY-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.21
Rot. Bonds2

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

3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane (PubChem CID 112564566) has the molecular formula C14H24FNO2S and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane
PubChem CID112564566
Molecular FormulaC14H24FNO2S
Molecular Weight289.42 g/mol
Exact Mass289.15
IUPAC Name3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)C1CCCC(C2(F)CC3CCC(C2)N3)C1
InChIInChI=1S/C14H24FNO2S/c1-19(17,18)13-4-2-3-10(7-13)14(15)8-11-5-6-12(9-14)16-11/h10-13,16H,2-9H2,1H3
InChIKeyVWKYMMMWSUSEKY-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane (CID 112564566) is 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane is CS(=O)(=O)C1CCCC(C2(F)CC3CCC(C2)N3)C1.
What is the InChIKey of 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is VWKYMMMWSUSEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO2S/c1-19(17,18)13-4-2-3-10(7-13)14(15)8-11-5-6-12(9-14)16-11/h10-13,16H,2-9H2,1H3.
What are the key properties of 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane?
3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 289.42 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(3-methylsulfonylcyclohexyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).