[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C8H15F3N3O2+ — CID 87532040

IUPAC[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESNCC[N+]1(OC(=O)C(F)(F)F)CCNCC1
InChIInChI=1S/C8H15F3N3O2/c9-8(10,11)7(15)16-14(4-1-12)5-2-13-3-6-14/h13H,1-6,12H2/q+1
InChIKeyRONMQAMIESWIBI-UHFFFAOYSA-N
MW242.22 g/mol
LogP-0.61
Rot. Bonds3

About [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87532040) has the molecular formula C8H15F3N3O2+ and a molecular weight of 242.22 g/mol. Its IUPAC name is [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87532040
Molecular FormulaC8H15F3N3O2+
Molecular Weight242.22 g/mol
Exact Mass242.11
IUPAC Name[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESNCC[N+]1(OC(=O)C(F)(F)F)CCNCC1
InChIInChI=1S/C8H15F3N3O2/c9-8(10,11)7(15)16-14(4-1-12)5-2-13-3-6-14/h13H,1-6,12H2/q+1
InChIKeyRONMQAMIESWIBI-UHFFFAOYSA-N
XLogP-0.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87532040) is [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is NCC[N+]1(OC(=O)C(F)(F)F)CCNCC1.
What is the InChIKey of [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RONMQAMIESWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N3O2/c9-8(10,11)7(15)16-14(4-1-12)5-2-13-3-6-14/h13H,1-6,12H2/q+1.
What are the key properties of [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 242.22 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87532040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).