3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C18H17F4N3O — CID 68811132

IUPAC3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C(F)(F)F)cc1-c1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C18H17F4N3O/c19-14-2-1-12(18(20,21)22)9-13(14)15-3-4-17(24-23-15)26-16-10-25-7-5-11(16)6-8-25/h1-4,9,11,16H,5-8,10H2
InChIKeyVIJGZEWRNMLKLL-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.77
Rot. Bonds3

About 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68811132) has the molecular formula C18H17F4N3O and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID68811132
Molecular FormulaC18H17F4N3O
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C(F)(F)F)cc1-c1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C18H17F4N3O/c19-14-2-1-12(18(20,21)22)9-13(14)15-3-4-17(24-23-15)26-16-10-25-7-5-11(16)6-8-25/h1-4,9,11,16H,5-8,10H2
InChIKeyVIJGZEWRNMLKLL-UHFFFAOYSA-N
XLogP3.77
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 68811132) is 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Fc1ccc(C(F)(F)F)cc1-c1ccc(OC2CN3CCC2CC3)nn1.
What is the InChIKey of 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is VIJGZEWRNMLKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O/c19-14-2-1-12(18(20,21)22)9-13(14)15-3-4-17(24-23-15)26-16-10-25-7-5-11(16)6-8-25/h1-4,9,11,16H,5-8,10H2.
What are the key properties of 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 367.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68811132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).