4-(trifluoromethyl)piperazine-1-carbaldehyde

C6H9F3N2O — CID 87456493

IUPAC4-(trifluoromethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)11-3-1-10(5-12)2-4-11/h5H,1-4H2
InChIKeyVILCYTZEFCOJNG-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.28
Rot. Bonds1

About 4-(trifluoromethyl)piperazine-1-carbaldehyde

4-(trifluoromethyl)piperazine-1-carbaldehyde (PubChem CID 87456493) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-(trifluoromethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethyl)piperazine-1-carbaldehyde
PubChem CID87456493
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name4-(trifluoromethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)11-3-1-10(5-12)2-4-11/h5H,1-4H2
InChIKeyVILCYTZEFCOJNG-UHFFFAOYSA-N
XLogP0.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(trifluoromethyl)piperazine-1-carbaldehyde (CID 87456493) is 4-(trifluoromethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(trifluoromethyl)piperazine-1-carbaldehyde is O=CN1CCN(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)piperazine-1-carbaldehyde?
The InChIKey is VILCYTZEFCOJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)11-3-1-10(5-12)2-4-11/h5H,1-4H2.
What are the key properties of 4-(trifluoromethyl)piperazine-1-carbaldehyde?
4-(trifluoromethyl)piperazine-1-carbaldehyde has a molecular weight of 182.14 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 87456493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).