3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C11H20F2N2 — CID 139313722

IUPAC3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CC(F)F
InChIInChI=1S/C11H20F2N2/c1-11(2,3)14-5-8-4-9(6-14)15(8)7-10(12)13/h8-10H,4-7H2,1-3H3
InChIKeyOQGPYJBDKYLOIY-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.81
Rot. Bonds2

About 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 139313722) has the molecular formula C11H20F2N2 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID139313722
Molecular FormulaC11H20F2N2
Molecular Weight218.29 g/mol
Exact Mass218.16
IUPAC Name3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CC(F)F
InChIInChI=1S/C11H20F2N2/c1-11(2,3)14-5-8-4-9(6-14)15(8)7-10(12)13/h8-10H,4-7H2,1-3H3
InChIKeyOQGPYJBDKYLOIY-UHFFFAOYSA-N
XLogP1.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 139313722) is 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2CC(F)F.
What is the InChIKey of 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OQGPYJBDKYLOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2/c1-11(2,3)14-5-8-4-9(6-14)15(8)7-10(12)13/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 218.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 139313722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).