[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

C10H13F3N2O4 — CID 155797907

IUPAC[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O4/c1-7(16)15-4-2-14(3-5-15)6-8(17)19-9(18)10(11,12)13/h2-6H2,1H3
InChIKeyGTUGMRBDYHDEFW-UHFFFAOYSA-N
MW282.22 g/mol
LogP-0.22
Rot. Bonds2

About [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 155797907) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID155797907
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O4/c1-7(16)15-4-2-14(3-5-15)6-8(17)19-9(18)10(11,12)13/h2-6H2,1H3
InChIKeyGTUGMRBDYHDEFW-UHFFFAOYSA-N
XLogP-0.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (CID 155797907) is [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is CC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is GTUGMRBDYHDEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-7(16)15-4-2-14(3-5-15)6-8(17)19-9(18)10(11,12)13/h2-6H2,1H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 282.22 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155797907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).