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

C10H19F6N3O4 — CID 22346451

IUPACethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CCN1.CC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2.C2H7N/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7;1-2-3/h5-6H,1-4H2;2*(H,6,7);2-3H2,1H3
InChIKeyHOQMHHMQVZMMGI-UHFFFAOYSA-N
MW359.27 g/mol
LogP-4.00
Rot. Bonds

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

ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate) (PubChem CID 22346451) has the molecular formula C10H19F6N3O4 and a molecular weight of 359.27 g/mol. Its IUPAC name is ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Nameethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)
PubChem CID22346451
Molecular FormulaC10H19F6N3O4
Molecular Weight359.27 g/mol
Exact Mass359.13
IUPAC Nameethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)
SMILESC1C[NH2+]CCN1.CC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H10N2.2C2HF3O2.C2H7N/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7;1-2-3/h5-6H,1-4H2;2*(H,6,7);2-3H2,1H3
InChIKeyHOQMHHMQVZMMGI-UHFFFAOYSA-N
XLogP-4.00
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 5-4.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazinium bis(trifluoroacetate)
CID 141196287
Piperazine-1,4-diium diacetate
CID 139082665
Piperazin-4-ium trifluoroacetate salt
CID 21903395
Bis(2,2,2-trifluoroacetic acid);1,2,6-trimethylpiperazine
CID 22460992
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-Ethylpiperazine;2,2,2-trifluoroacetic acid
CID 87093239
2,2,2-Trifluoroacetic acid;1-(2,2,2-trifluoroethyl)piperazine
CID 87099738
1-(2-Fluoroethyl)piperazine diTFA salt
CID 87238377

Frequently Asked Questions

What is the IUPAC name of ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate) (CID 22346451) is ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate) is C1C[NH2+]CCN1.CC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)?
The InChIKey is HOQMHHMQVZMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2C2HF3O2.C2H7N/c1-2-6-4-3-5-1;2*3-2(4,5)1(6)7;1-2-3/h5-6H,1-4H2;2*(H,6,7);2-3H2,1H3.
What are the key properties of ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate)?
ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate) has a molecular weight of 359.27 g/mol, XLogP of -4.00, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylazanium;piperazin-1-ium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 22346451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).