3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C10H17F3N2 — CID 134435853

IUPAC3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-7(2)14-4-8-3-9(5-14)15(8)6-10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyMELXMXSJYIZVFS-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.72
Rot. Bonds2

About 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134435853) has the molecular formula C10H17F3N2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134435853
Molecular FormulaC10H17F3N2
Molecular Weight222.25 g/mol
Exact Mass222.13
IUPAC Name3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-7(2)14-4-8-3-9(5-14)15(8)6-10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyMELXMXSJYIZVFS-UHFFFAOYSA-N
XLogP1.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-propan-2-yl-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-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 134435853) is 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1CC2CC(C1)N2CC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is MELXMXSJYIZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c1-7(2)14-4-8-3-9(5-14)15(8)6-10(11,12)13/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 222.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134435853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).