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

C7H9F3N2O2 — CID 156843716

IUPAC1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde
SMILESO=CC1CNCCN1C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)12-2-1-11-3-5(12)4-13/h4-5,11H,1-3H2
InChIKeyZLVWZPLGKUGAFV-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.45
Rot. Bonds1

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

1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde (PubChem CID 156843716) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde
PubChem CID156843716
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde
SMILESO=CC1CNCCN1C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)12-2-1-11-3-5(12)4-13/h4-5,11H,1-3H2
InChIKeyZLVWZPLGKUGAFV-UHFFFAOYSA-N
XLogP-0.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde (CID 156843716) is 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde is O=CC1CNCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde?
The InChIKey is ZLVWZPLGKUGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c8-7(9,10)6(14)12-2-1-11-3-5(12)4-13/h4-5,11H,1-3H2.
What are the key properties of 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde?
1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde has a molecular weight of 210.15 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 156843716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).