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

C9H13F3N2O3 — CID 155797884

IUPAC[2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-13-2-4-14(5-3-13)6-7(15)17-8(16)9(10,11)12/h2-6H2,1H3
InChIKeyOUDCQCOUOIUPIG-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.13
Rot. Bonds2

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

[2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 155797884) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID155797884
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name[2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-13-2-4-14(5-3-13)6-7(15)17-8(16)9(10,11)12/h2-6H2,1H3
InChIKeyOUDCQCOUOIUPIG-UHFFFAOYSA-N
XLogP-0.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (CID 155797884) is [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is CN1CCN(CC(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is OUDCQCOUOIUPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13-2-4-14(5-3-13)6-7(15)17-8(16)9(10,11)12/h2-6H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 254.21 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155797884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).