(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate

C8H11F3N2O3 — CID 118165770

IUPAC(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate
SMILESO=C(CN1CCNCC1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)7(15)16-6(14)5-13-3-1-12-2-4-13/h12H,1-5H2
InChIKeySMJQMIXCZNOPFI-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.48
Rot. Bonds2

About (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate

(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate (PubChem CID 118165770) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate
PubChem CID118165770
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate
SMILESO=C(CN1CCNCC1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)7(15)16-6(14)5-13-3-1-12-2-4-13/h12H,1-5H2
InChIKeySMJQMIXCZNOPFI-UHFFFAOYSA-N
XLogP-0.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Piperazin-1-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
CID 22722759
Ethyl 4-(2-trifluoroacetamidoethyl)piperazine-1-acetate
CID 53726615
2-Morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 68772352
2-Piperazin-1-ylethyl 2,2,2-trifluoroacetate
CID 84437057
1-[2-(2-Fluoroethoxy)ethyl]piperazine;2,2,2-trifluoroacetic acid
CID 87998446
[2-(3-Methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 89396681
Piperazine acetic acid-TFA salt
CID 131730749
[2-(2-Oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 138689841
[1-(2-Fluoroethyl)piperazin-2-yl] 2,2,2-trifluoroacetate
CID 140028550
[1-(2-Fluoroethyl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
CID 140028551
(1,2-Dimethylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140053141
(1-Methylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140147040

Frequently Asked Questions

What is the IUPAC name of (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate (CID 118165770) is (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate is O=C(CN1CCNCC1)OC(=O)C(F)(F)F.
What is the InChIKey of (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate?
The InChIKey is SMJQMIXCZNOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c9-8(10,11)7(15)16-6(14)5-13-3-1-12-2-4-13/h12H,1-5H2.
What are the key properties of (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate?
(2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate has a molecular weight of 240.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperazin-1-ylacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 118165770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).