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

C11H19F3N2 — CID 139313723

IUPAC3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,3)15-5-8-4-9(6-15)16(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyXZJXUOVSEOJDOL-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.11
Rot. Bonds1

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

3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 139313723) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID139313723
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,3)15-5-8-4-9(6-15)16(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3
InChIKeyXZJXUOVSEOJDOL-UHFFFAOYSA-N
XLogP2.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 139313723) is 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XZJXUOVSEOJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-10(2,3)15-5-8-4-9(6-15)16(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 236.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 139313723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).