(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane

C11H12F3N3 — CID 144513339

IUPAC(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2C3)cn1
InChIInChI=1S/C11H12F3N3/c12-11(13,14)9-4-16-10(5-15-9)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2/t7-,8+/m1/s1
InChIKeyAZBNEPPJELZBPT-SFYZADRCSA-N
MW243.23 g/mol
LogP2.48
Rot. Bonds1

About (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane

(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 144513339) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID144513339
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2C3)cn1
InChIInChI=1S/C11H12F3N3/c12-11(13,14)9-4-16-10(5-15-9)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2/t7-,8+/m1/s1
InChIKeyAZBNEPPJELZBPT-SFYZADRCSA-N
XLogP2.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane (CID 144513339) is (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane is FC(F)(F)c1cnc(N2C[C@@H]3CC[C@H]2C3)cn1.
What is the InChIKey of (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is AZBNEPPJELZBPT-SFYZADRCSA-N. The full InChI is InChI=1S/C11H12F3N3/c12-11(13,14)9-4-16-10(5-15-9)17-6-7-1-2-8(17)3-7/h4-5,7-8H,1-3,6H2/t7-,8+/m1/s1.
What are the key properties of (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 243.23 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 144513339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).