2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde

C7H9F3N2O2 — CID 54055696

IUPAC2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)5-3-11-1-2-12(5)4-13/h4-5,11H,1-3H2
InChIKeyWVSBICNASVQFEU-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.45
Rot. Bonds2

About 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde

2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde (PubChem CID 54055696) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde
PubChem CID54055696
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)5-3-11-1-2-12(5)4-13/h4-5,11H,1-3H2
InChIKeyWVSBICNASVQFEU-UHFFFAOYSA-N
XLogP-0.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde (CID 54055696) is 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde is O=CN1CCNCC1C(=O)C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde?
The InChIKey is WVSBICNASVQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)5-3-11-1-2-12(5)4-13/h4-5,11H,1-3H2.
What are the key properties of 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde?
2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde has a molecular weight of 210.15 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 54055696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).