3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C20H18F3N3O — CID 11530869

IUPAC3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)17-4-2-1-3-14(17)5-6-16-7-8-19(25-24-16)27-18-13-26-11-9-15(18)10-12-26/h1-4,7-8,15,18H,9-13H2
InChIKeyVQLKUBDMYNNMRQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.37
Rot. Bonds2

About 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11530869) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11530869
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)17-4-2-1-3-14(17)5-6-16-7-8-19(25-24-16)27-18-13-26-11-9-15(18)10-12-26/h1-4,7-8,15,18H,9-13H2
InChIKeyVQLKUBDMYNNMRQ-UHFFFAOYSA-N
XLogP3.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11530869) is 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is FC(F)(F)c1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1.
What is the InChIKey of 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is VQLKUBDMYNNMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)17-4-2-1-3-14(17)5-6-16-7-8-19(25-24-16)27-18-13-26-11-9-15(18)10-12-26/h1-4,7-8,15,18H,9-13H2.
What are the key properties of 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 373.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11530869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).