5-(trifluoromethyl)piperazine-2-carbaldehyde

C6H9F3N2O — CID 155673434

IUPAC5-(trifluoromethyl)piperazine-2-carbaldehyde
SMILESO=CC1CNC(C(F)(F)F)CN1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-2-10-4(3-12)1-11-5/h3-5,10-11H,1-2H2
InChIKeySGTOICWGZDQSSE-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.32
Rot. Bonds1

About 5-(trifluoromethyl)piperazine-2-carbaldehyde

5-(trifluoromethyl)piperazine-2-carbaldehyde (PubChem CID 155673434) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 5-(trifluoromethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name5-(trifluoromethyl)piperazine-2-carbaldehyde
PubChem CID155673434
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name5-(trifluoromethyl)piperazine-2-carbaldehyde
SMILESO=CC1CNC(C(F)(F)F)CN1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-2-10-4(3-12)1-11-5/h3-5,10-11H,1-2H2
InChIKeySGTOICWGZDQSSE-UHFFFAOYSA-N
XLogP-0.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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 5-(trifluoromethyl)piperazine-2-carbaldehyde?
The IUPAC name of 5-(trifluoromethyl)piperazine-2-carbaldehyde (CID 155673434) is 5-(trifluoromethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 5-(trifluoromethyl)piperazine-2-carbaldehyde?
The canonical SMILES for 5-(trifluoromethyl)piperazine-2-carbaldehyde is O=CC1CNC(C(F)(F)F)CN1.
What is the InChIKey of 5-(trifluoromethyl)piperazine-2-carbaldehyde?
The InChIKey is SGTOICWGZDQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)5-2-10-4(3-12)1-11-5/h3-5,10-11H,1-2H2.
What are the key properties of 5-(trifluoromethyl)piperazine-2-carbaldehyde?
5-(trifluoromethyl)piperazine-2-carbaldehyde has a molecular weight of 182.14 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 155673434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).