piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)

C8H12F6N2O4 — CID 87662718

IUPACpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CC[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h5-6H,1-4H2;2*(H,6,7)
InChIKeyDQOHQFZECPUYHK-UHFFFAOYSA-N
MW314.18 g/mol
LogP-4.28
Rot. Bonds

About piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)

piperazine-1,4-diium;bis(2,2,2-trifluoroacetate) (PubChem CID 87662718) has the molecular formula C8H12F6N2O4 and a molecular weight of 314.18 g/mol. Its IUPAC name is piperazine-1,4-diium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namepiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
PubChem CID87662718
Molecular FormulaC8H12F6N2O4
Molecular Weight314.18 g/mol
Exact Mass314.07
IUPAC Namepiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CC[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h5-6H,1-4H2;2*(H,6,7)
InChIKeyDQOHQFZECPUYHK-UHFFFAOYSA-N
XLogP-4.28
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of piperazine-1,4-diium;bis(2,2,2-trifluoroacetate) (CID 87662718) is piperazine-1,4-diium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for piperazine-1,4-diium;bis(2,2,2-trifluoroacetate) is C1C[NH2+]CC[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The InChIKey is DQOHQFZECPUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2C2HF3O2/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h5-6H,1-4H2;2*(H,6,7).
What are the key properties of piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
piperazine-1,4-diium;bis(2,2,2-trifluoroacetate) has a molecular weight of 314.18 g/mol, XLogP of -4.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1,4-diium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87662718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).