1-methylpiperazin-1-ium;2,2,2-trifluoroacetate

C7H13F3N2O2 — CID 67339379

IUPAC1-methylpiperazin-1-ium;2,2,2-trifluoroacetate
SMILESC[NH+]1CCNCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H12N2.C2HF3O2/c1-7-4-2-6-3-5-7;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyWSDWEUXITOBKCK-UHFFFAOYSA-N
MW214.19 g/mol
LogP-2.60
Rot. Bonds

About 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate

1-methylpiperazin-1-ium;2,2,2-trifluoroacetate (PubChem CID 67339379) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methylpiperazin-1-ium;2,2,2-trifluoroacetate
PubChem CID67339379
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name1-methylpiperazin-1-ium;2,2,2-trifluoroacetate
SMILESC[NH+]1CCNCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H12N2.C2HF3O2/c1-7-4-2-6-3-5-7;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyWSDWEUXITOBKCK-UHFFFAOYSA-N
XLogP-2.60
TPSA56.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Piperazin-1-ylethylazanium acetate
CID 73556113
Trifluoroacetic acid--piperazine (1/1)
CID 54600171
1-Meth-ylpiperazinium acetate
CID 129757428
1-Piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 21836546
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
Piperazin-1-yl 2,2,2-trifluoroacetate
CID 57256971
1,2-Dimethylpiperazine trifluoroacetic acid salt
CID 68440467
2-Piperazin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 68655172
1-(2-Aminoethyl)piperazinium trifluoroacetate
CID 68655173
Piperazine;(sulfinatoamino)methane;2,2,2-trifluoroacetic acid
CID 68866132

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate (CID 67339379) is 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate is C[NH+]1CCNCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is WSDWEUXITOBKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.C2HF3O2/c1-7-4-2-6-3-5-7;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7).
What are the key properties of 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate?
1-methylpiperazin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 214.19 g/mol, XLogP of -2.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67339379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).