2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

C15H19F3N2O2 — CID 54580486

IUPAC2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIInChI=1S/C13H18N2.C2HF3O2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;3-2(4,5)1(6)7/h1-2,5,10-11,13H,3-4,6-9H2;(H,6,7)
InChIKeyWAEBNAPRWKRNPD-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.74
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (PubChem CID 54580486) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
PubChem CID54580486
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIInChI=1S/C13H18N2.C2HF3O2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;3-2(4,5)1(6)7/h1-2,5,10-11,13H,3-4,6-9H2;(H,6,7)
InChIKeyWAEBNAPRWKRNPD-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (CID 54580486) is 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The InChIKey is WAEBNAPRWKRNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C2HF3O2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;3-2(4,5)1(6)7/h1-2,5,10-11,13H,3-4,6-9H2;(H,6,7).
What are the key properties of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid has a molecular weight of 316.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54580486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).