2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole

C12H15F3N2S — CID 117045681

IUPAC2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(CCC2CC3CC3CN2)n1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-6-18-11(17-10)2-1-9-4-7-3-8(7)5-16-9/h6-9,16H,1-5H2
InChIKeyGHQYYTSQEAQGQG-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole

2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 117045681) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID117045681
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(CCC2CC3CC3CN2)n1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-6-18-11(17-10)2-1-9-4-7-3-8(7)5-16-9/h6-9,16H,1-5H2
InChIKeyGHQYYTSQEAQGQG-UHFFFAOYSA-N
XLogP3.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 117045681) is 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1csc(CCC2CC3CC3CN2)n1.
What is the InChIKey of 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is GHQYYTSQEAQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)10-6-18-11(17-10)2-1-9-4-7-3-8(7)5-16-9/h6-9,16H,1-5H2.
What are the key properties of 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 276.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azabicyclo[4.1.0]heptan-4-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 117045681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).