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

C10H17F3N2 — CID 169176377

IUPAC6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C10H17F3N2/c1-7(2)15-8-3-9(15)5-14(4-8)6-10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyPTHBLTVEBGNHJZ-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.72
Rot. Bonds2

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

6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 169176377) has the molecular formula C10H17F3N2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID169176377
Molecular FormulaC10H17F3N2
Molecular Weight222.25 g/mol
Exact Mass222.13
IUPAC Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C10H17F3N2/c1-7(2)15-8-3-9(15)5-14(4-8)6-10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyPTHBLTVEBGNHJZ-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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 169176377) is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1C2CC1CN(CC(F)(F)F)C2.
What is the InChIKey of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PTHBLTVEBGNHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c1-7(2)15-8-3-9(15)5-14(4-8)6-10(11,12)13/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
6-propan-2-yl-3-(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 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 169176377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).