3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]

C17H16F3N3O2 — CID 118051170

IUPAC3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFC(F)(F)c1coc2ccc(C3=NC4(CN5CCC4CC5)ON3)cc12
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-8-24-14-2-1-10(7-12(13)14)15-21-16(25-22-15)9-23-5-3-11(16)4-6-23/h1-2,7-8,11H,3-6,9H2,(H,21,22)
InChIKeyGRNBVCMFTJWMGL-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.15
Rot. Bonds1

About 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]

3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (PubChem CID 118051170) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole].

Molecular Properties

Compound Name3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
PubChem CID118051170
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFC(F)(F)c1coc2ccc(C3=NC4(CN5CCC4CC5)ON3)cc12
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-8-24-14-2-1-10(7-12(13)14)15-21-16(25-22-15)9-23-5-3-11(16)4-6-23/h1-2,7-8,11H,3-6,9H2,(H,21,22)
InChIKeyGRNBVCMFTJWMGL-UHFFFAOYSA-N
XLogP3.15
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The IUPAC name of 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (CID 118051170) is 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole].
What is the SMILES notation for 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The canonical SMILES for 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is FC(F)(F)c1coc2ccc(C3=NC4(CN5CCC4CC5)ON3)cc12.
What is the InChIKey of 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The InChIKey is GRNBVCMFTJWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)13-8-24-14-2-1-10(7-12(13)14)15-21-16(25-22-15)9-23-5-3-11(16)4-6-23/h1-2,7-8,11H,3-6,9H2,(H,21,22).
What are the key properties of 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] has a molecular weight of 351.33 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[3-(trifluoromethyl)-1-benzofuran-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is sourced from PubChem (CID 118051170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).