5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine

C11H11F3N4 — CID 141412646

IUPAC5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine
SMILESC#Cc1cnc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N4/c1-2-8-7-16-10(9(17-8)11(12,13)14)18-5-3-15-4-6-18/h1,7,15H,3-6H2
InChIKeyROFBSOVFSJXKIL-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.89
Rot. Bonds1

About 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine

5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine (PubChem CID 141412646) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine
PubChem CID141412646
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine
SMILESC#Cc1cnc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C11H11F3N4/c1-2-8-7-16-10(9(17-8)11(12,13)14)18-5-3-15-4-6-18/h1,7,15H,3-6H2
InChIKeyROFBSOVFSJXKIL-UHFFFAOYSA-N
XLogP0.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine?
The IUPAC name of 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine (CID 141412646) is 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine.
What is the SMILES notation for 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine?
The canonical SMILES for 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine is C#Cc1cnc(N2CCNCC2)c(C(F)(F)F)n1.
What is the InChIKey of 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine?
The InChIKey is ROFBSOVFSJXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-2-8-7-16-10(9(17-8)11(12,13)14)18-5-3-15-4-6-18/h1,7,15H,3-6H2.
What are the key properties of 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine?
5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine has a molecular weight of 256.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine is sourced from PubChem (CID 141412646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).