[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

C9H13F3N2O3 — CID 89396681

IUPAC[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC1CN(CC(=O)OC(=O)C(F)(F)F)CCN1
InChIInChI=1S/C9H13F3N2O3/c1-6-4-14(3-2-13-6)5-7(15)17-8(16)9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyVDBUQNASMHHTQH-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.09
Rot. Bonds2

About [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 89396681) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID89396681
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC1CN(CC(=O)OC(=O)C(F)(F)F)CCN1
InChIInChI=1S/C9H13F3N2O3/c1-6-4-14(3-2-13-6)5-7(15)17-8(16)9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyVDBUQNASMHHTQH-UHFFFAOYSA-N
XLogP-0.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (CID 89396681) is [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is CC1CN(CC(=O)OC(=O)C(F)(F)F)CCN1.
What is the InChIKey of [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is VDBUQNASMHHTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-6-4-14(3-2-13-6)5-7(15)17-8(16)9(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 254.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89396681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).