(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane

C11H13F3N4 — CID 170259089

IUPAC(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2CN3)cn1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-4-17-10(5-16-9)18-6-7-1-2-8(18)3-15-7/h4-5,7-8,15H,1-3,6H2/t7-,8-/m0/s1
InChIKeyUKOWICRMHUBQFD-YUMQZZPRSA-N
MW258.25 g/mol
LogP1.44
Rot. Bonds1

About (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane

(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane (PubChem CID 170259089) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane
PubChem CID170259089
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2CN3)cn1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-4-17-10(5-16-9)18-6-7-1-2-8(18)3-15-7/h4-5,7-8,15H,1-3,6H2/t7-,8-/m0/s1
InChIKeyUKOWICRMHUBQFD-YUMQZZPRSA-N
XLogP1.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane (CID 170259089) is (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane is FC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2CN3)cn1.
What is the InChIKey of (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is UKOWICRMHUBQFD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)9-4-17-10(5-16-9)18-6-7-1-2-8(18)3-15-7/h4-5,7-8,15H,1-3,6H2/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane?
(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 258.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 170259089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).