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

C9H14F6N2O4 — CID 87362623

IUPAC1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1CC[NH2+]CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H12N2.2C2HF3O2/c1-7-4-2-6-3-5-7;2*3-2(4,5)1(6)7/h6H,2-5H2,1H3;2*(H,6,7)
InChIKeyKSKKAHFASFSUKK-UHFFFAOYSA-N
MW328.21 g/mol
LogP-4.32
Rot. Bonds

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

1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate) (PubChem CID 87362623) has the molecular formula C9H14F6N2O4 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
PubChem CID87362623
Molecular FormulaC9H14F6N2O4
Molecular Weight328.21 g/mol
Exact Mass328.09
IUPAC Name1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1CC[NH2+]CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H12N2.2C2HF3O2/c1-7-4-2-6-3-5-7;2*3-2(4,5)1(6)7/h6H,2-5H2,1H3;2*(H,6,7)
InChIKeyKSKKAHFASFSUKK-UHFFFAOYSA-N
XLogP-4.32
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 5-4.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Piperazinium bis(trifluoroacetate)
CID 141196287
Piperazin-4-ium trifluoroacetate salt
CID 21903395
2-Piperazin-1-ylacetonitrile;2,2,2-trifluoroacetic acid
CID 21936036
Ethylazanium;piperazin-1-ium;2,2,2-trifluoroacetate
CID 22346451
Bis(2,2,2-trifluoroacetic acid);1,2,6-trimethylpiperazine
CID 22460992
2-Piperazin-1-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
CID 22722759
1-(2,2-Dimethylpropyl)piperazine;2,2,2-trifluoroacetic acid
CID 23078986
1-Methylpiperazin-1-ium;2,2,2-trifluoroacetate
CID 67339379
2-Piperazin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 68655172
1-(2-Aminoethyl)piperazinium trifluoroacetate
CID 68655173
1-(2-Fluoroethyl)piperazine trifluoroacetic acid salt
CID 85911586
2,2,2-Trifluoroacetic acid;1-(2,2,2-trifluoroethyl)piperazine
CID 87099738

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate) (CID 87362623) is 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate) is C[NH+]1CC[NH2+]CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
The InChIKey is KSKKAHFASFSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.2C2HF3O2/c1-7-4-2-6-3-5-7;2*3-2(4,5)1(6)7/h6H,2-5H2,1H3;2*(H,6,7).
What are the key properties of 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate)?
1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate) has a molecular weight of 328.21 g/mol, XLogP of -4.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine-1,4-diium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87362623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).