4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane

C13H16F3N3 — CID 123186395

IUPAC4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1cnc(CCC2CC3CC3CN2)cn1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)12-7-18-11(6-19-12)2-1-10-4-8-3-9(8)5-17-10/h6-10,17H,1-5H2
InChIKeyQTEGIPBCGVGRQO-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.43
Rot. Bonds3

About 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane

4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 123186395) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane
PubChem CID123186395
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1cnc(CCC2CC3CC3CN2)cn1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)12-7-18-11(6-19-12)2-1-10-4-8-3-9(8)5-17-10/h6-10,17H,1-5H2
InChIKeyQTEGIPBCGVGRQO-UHFFFAOYSA-N
XLogP2.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane (CID 123186395) is 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane is FC(F)(F)c1cnc(CCC2CC3CC3CN2)cn1.
What is the InChIKey of 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is QTEGIPBCGVGRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c14-13(15,16)12-7-18-11(6-19-12)2-1-10-4-8-3-9(8)5-17-10/h6-10,17H,1-5H2.
What are the key properties of 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 271.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 123186395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).