3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine

C13H18F4N4O — CID 75501875

IUPAC3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine
SMILESCCOc1ccc(N2CCN(CC(F)(F)C(F)F)CC2)nn1
InChIInChI=1S/C13H18F4N4O/c1-2-22-11-4-3-10(18-19-11)21-7-5-20(6-8-21)9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3
InChIKeyLIXABFNAOQASMS-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.90
Rot. Bonds6

About 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine

3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine (PubChem CID 75501875) has the molecular formula C13H18F4N4O and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine
PubChem CID75501875
Molecular FormulaC13H18F4N4O
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine
SMILESCCOc1ccc(N2CCN(CC(F)(F)C(F)F)CC2)nn1
InChIInChI=1S/C13H18F4N4O/c1-2-22-11-4-3-10(18-19-11)21-7-5-20(6-8-21)9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3
InChIKeyLIXABFNAOQASMS-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine?
The IUPAC name of 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine (CID 75501875) is 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine?
The canonical SMILES for 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine is CCOc1ccc(N2CCN(CC(F)(F)C(F)F)CC2)nn1.
What is the InChIKey of 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine?
The InChIKey is LIXABFNAOQASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O/c1-2-22-11-4-3-10(18-19-11)21-7-5-20(6-8-21)9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3.
What are the key properties of 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine?
3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine has a molecular weight of 322.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazine is sourced from PubChem (CID 75501875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).