1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

C8H10F6N2O2 — CID 134496707

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H]
InChIInChI=1S/C8H10F6N2O2/c9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5,15H,1-4H2/i1D2,2D2,3D2,4D2
InChIKeyLZZVRRMMBYPJSZ-SVYQBANQSA-N
MW288.22 g/mol
LogP1.52
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (PubChem CID 134496707) has the molecular formula C8H10F6N2O2 and a molecular weight of 288.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
PubChem CID134496707
Molecular FormulaC8H10F6N2O2
Molecular Weight288.22 g/mol
Exact Mass288.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H]
InChIInChI=1S/C8H10F6N2O2/c9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5,15H,1-4H2/i1D2,2D2,3D2,4D2
InChIKeyLZZVRRMMBYPJSZ-SVYQBANQSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (CID 134496707) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H].
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The InChIKey is LZZVRRMMBYPJSZ-SVYQBANQSA-N. The full InChI is InChI=1S/C8H10F6N2O2/c9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5,15H,1-4H2/i1D2,2D2,3D2,4D2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate has a molecular weight of 288.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is sourced from PubChem (CID 134496707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).