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

C7H11F3N2 — CID 165016614

IUPAC6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)CN1C2CNCC1C2
InChIInChI=1S/C7H11F3N2/c8-7(9,10)4-12-5-1-6(12)3-11-2-5/h5-6,11H,1-4H2
InChIKeyKNETUGPSHPPQKY-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.59
Rot. Bonds1

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

6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 165016614) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID165016614
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)CN1C2CNCC1C2
InChIInChI=1S/C7H11F3N2/c8-7(9,10)4-12-5-1-6(12)3-11-2-5/h5-6,11H,1-4H2
InChIKeyKNETUGPSHPPQKY-UHFFFAOYSA-N
XLogP0.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 165016614) is 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is FC(F)(F)CN1C2CNCC1C2.
What is the InChIKey of 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KNETUGPSHPPQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c8-7(9,10)4-12-5-1-6(12)3-11-2-5/h5-6,11H,1-4H2.
What are the key properties of 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 180.17 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 165016614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).