3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C11H19F3N2O2S — CID 129269529

IUPAC3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-15-7-9-3-4-10(8-15)16(9)19(17,18)6-2-5-11(12,13)14/h9-10H,2-8H2,1H3
InChIKeyBULRWJYSYKUNBV-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.44
Rot. Bonds4

About 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 129269529) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID129269529
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-15-7-9-3-4-10(8-15)16(9)19(17,18)6-2-5-11(12,13)14/h9-10H,2-8H2,1H3
InChIKeyBULRWJYSYKUNBV-UHFFFAOYSA-N
XLogP1.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 129269529) is 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is CN1CC2CCC(C1)N2S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is BULRWJYSYKUNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-15-7-9-3-4-10(8-15)16(9)19(17,18)6-2-5-11(12,13)14/h9-10H,2-8H2,1H3.
What are the key properties of 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 300.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 129269529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).