8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C9H15F3N2O2S — CID 145332397

IUPAC8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7/h7-8,13H,1-6H2
InChIKeyQVWTVYQYTDBJQU-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.70
Rot. Bonds3

About 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 145332397) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID145332397
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7/h7-8,13H,1-6H2
InChIKeyQVWTVYQYTDBJQU-UHFFFAOYSA-N
XLogP0.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 145332397) is 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is O=S(=O)(CCC(F)(F)F)N1C2CCC1CNC2.
What is the InChIKey of 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is QVWTVYQYTDBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c10-9(11,12)3-4-17(15,16)14-7-1-2-8(14)6-13-5-7/h7-8,13H,1-6H2.
What are the key properties of 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 272.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 145332397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).