2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane

C7H11F3N2O2S — CID 54760850

IUPAC2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)N1CC2CC1C(C(F)(F)F)N2
InChIInChI=1S/C7H11F3N2O2S/c1-15(13,14)12-3-4-2-5(12)6(11-4)7(8,9)10/h4-6,11H,2-3H2,1H3
InChIKeyBCXVTNGVWVSQTC-UHFFFAOYSA-N
MW244.24 g/mol
LogP-0.08
Rot. Bonds1

About 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane

2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 54760850) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID54760850
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC Name2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)N1CC2CC1C(C(F)(F)F)N2
InChIInChI=1S/C7H11F3N2O2S/c1-15(13,14)12-3-4-2-5(12)6(11-4)7(8,9)10/h4-6,11H,2-3H2,1H3
InChIKeyBCXVTNGVWVSQTC-UHFFFAOYSA-N
XLogP-0.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 54760850) is 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane is CS(=O)(=O)N1CC2CC1C(C(F)(F)F)N2.
What is the InChIKey of 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is BCXVTNGVWVSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c1-15(13,14)12-3-4-2-5(12)6(11-4)7(8,9)10/h4-6,11H,2-3H2,1H3.
What are the key properties of 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane?
2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 244.24 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(trifluoromethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 54760850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).