bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)

C12H22F6N4O4 — CID 141196287

IUPACbis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C4H10N2.2C2HF3O2/c2*1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h2*5-6H,1-4H2;2*(H,6,7)
InChIKeyRPBVCIBHUZBWHH-UHFFFAOYSA-N
MW400.32 g/mol
LogP-5.10
Rot. Bonds

About bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)

bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate) (PubChem CID 141196287) has the molecular formula C12H22F6N4O4 and a molecular weight of 400.32 g/mol. Its IUPAC name is bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)
PubChem CID141196287
Molecular FormulaC12H22F6N4O4
Molecular Weight400.32 g/mol
Exact Mass400.15
IUPAC Namebis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C4H10N2.2C2HF3O2/c2*1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h2*5-6H,1-4H2;2*(H,6,7)
InChIKeyRPBVCIBHUZBWHH-UHFFFAOYSA-N
XLogP-5.10
TPSA137.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 5-5.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Ethylazanium;piperazin-1-ium;2,2,2-trifluoroacetate
CID 22346451
1-(2-Aminoethyl)piperazinium trifluoroacetate
CID 68655173
3,12-Diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;2,2,2-trifluoroacetate
CID 87260659
1-Methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
CID 87362623
Piperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
CID 87662718
Piperazine;2,2,2-trifluoroacetic acid
CID 88726631
Dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)
CID 161085060
Ethanamine;piperazine;bis(2,2,2-trifluoroacetic acid)
CID 171926670
Piperazine;tris(2,2,2-trifluoroacetic acid)
CID 172684173
bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)
CID 173112041
bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)
CID 173112043
Bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)
CID 173177791

Frequently Asked Questions

What is the IUPAC name of bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate) (CID 141196287) is bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate) is C1C[NH2+]CCN1.C1C[NH2+]CCN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The InChIKey is RPBVCIBHUZBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10N2.2C2HF3O2/c2*1-2-6-4-3-5-1;2*3-2(4,5)1(6)7/h2*5-6H,1-4H2;2*(H,6,7).
What are the key properties of bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate)?
bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate) has a molecular weight of 400.32 g/mol, XLogP of -5.10, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(piperazin-1-ium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 141196287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).