3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane

C11H17ClF3NO2S — CID 83058397

IUPAC3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCC(F)(F)F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H17ClF3NO2S/c12-8-6-9-2-3-10(7-8)16(9)19(17,18)5-1-4-11(13,14)15/h8-10H,1-7H2
InChIKeyQJFFVYIVFUJILO-UHFFFAOYSA-N
MW319.78 g/mol
LogP2.89
Rot. Bonds4

About 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 83058397) has the molecular formula C11H17ClF3NO2S and a molecular weight of 319.78 g/mol. Its IUPAC name is 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID83058397
Molecular FormulaC11H17ClF3NO2S
Molecular Weight319.78 g/mol
Exact Mass319.06
IUPAC Name3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCCC(F)(F)F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H17ClF3NO2S/c12-8-6-9-2-3-10(7-8)16(9)19(17,18)5-1-4-11(13,14)15/h8-10H,1-7H2
InChIKeyQJFFVYIVFUJILO-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 83058397) is 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane is O=S(=O)(CCCC(F)(F)F)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is QJFFVYIVFUJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO2S/c12-8-6-9-2-3-10(7-8)16(9)19(17,18)5-1-4-11(13,14)15/h8-10H,1-7H2.
What are the key properties of 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 319.78 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(4,4,4-trifluorobutylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 83058397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).