(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane

C12H14F3N3O — CID 135305321

IUPAC(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cnc(O[C@@H]2C[C@H]3CC[C@@H]2NC3)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-5-18-11(6-17-10)19-9-3-7-1-2-8(9)16-4-7/h5-9,16H,1-4H2/t7-,8+,9-/m1/s1
InChIKeyBZILTBIBVMOIIS-HRDYMLBCSA-N
MW273.26 g/mol
LogP2.01
Rot. Bonds2

About (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane

(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane (PubChem CID 135305321) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane
PubChem CID135305321
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cnc(O[C@@H]2C[C@H]3CC[C@@H]2NC3)cn1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)10-5-18-11(6-17-10)19-9-3-7-1-2-8(9)16-4-7/h5-9,16H,1-4H2/t7-,8+,9-/m1/s1
InChIKeyBZILTBIBVMOIIS-HRDYMLBCSA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane?
The IUPAC name of (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane (CID 135305321) is (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane is FC(F)(F)c1cnc(O[C@@H]2C[C@H]3CC[C@@H]2NC3)cn1.
What is the InChIKey of (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane?
The InChIKey is BZILTBIBVMOIIS-HRDYMLBCSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)10-5-18-11(6-17-10)19-9-3-7-1-2-8(9)16-4-7/h5-9,16H,1-4H2/t7-,8+,9-/m1/s1.
What are the key properties of (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane?
(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane has a molecular weight of 273.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 135305321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).