3-(trifluoromethyl)piperazine-1-carbaldehyde

C6H9F3N2O — CID 50989380

IUPAC3-(trifluoromethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNC(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-3-11(4-12)2-1-10-5/h4-5,10H,1-3H2
InChIKeyYPYRFPQJQRZTNB-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.02
Rot. Bonds1

About 3-(trifluoromethyl)piperazine-1-carbaldehyde

3-(trifluoromethyl)piperazine-1-carbaldehyde (PubChem CID 50989380) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-(trifluoromethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)piperazine-1-carbaldehyde
PubChem CID50989380
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name3-(trifluoromethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNC(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)5-3-11(4-12)2-1-10-5/h4-5,10H,1-3H2
InChIKeyYPYRFPQJQRZTNB-UHFFFAOYSA-N
XLogP-0.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)piperazine-1-carbaldehyde?
The IUPAC name of 3-(trifluoromethyl)piperazine-1-carbaldehyde (CID 50989380) is 3-(trifluoromethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)piperazine-1-carbaldehyde?
The canonical SMILES for 3-(trifluoromethyl)piperazine-1-carbaldehyde is O=CN1CCNC(C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethyl)piperazine-1-carbaldehyde?
The InChIKey is YPYRFPQJQRZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)5-3-11(4-12)2-1-10-5/h4-5,10H,1-3H2.
What are the key properties of 3-(trifluoromethyl)piperazine-1-carbaldehyde?
3-(trifluoromethyl)piperazine-1-carbaldehyde has a molecular weight of 182.14 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 50989380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).