2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C14H9F3N2O4 — CID 22729114

IUPAC2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(-c2cc3cccc(OCC4CO4)c3o2)o1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)13-19-18-12(23-13)10-4-7-2-1-3-9(11(7)22-10)21-6-8-5-20-8/h1-4,8H,5-6H2
InChIKeyPHXXLFURRNSLFR-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.28
Rot. Bonds4

About 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 22729114) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID22729114
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(-c2cc3cccc(OCC4CO4)c3o2)o1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)13-19-18-12(23-13)10-4-7-2-1-3-9(11(7)22-10)21-6-8-5-20-8/h1-4,8H,5-6H2
InChIKeyPHXXLFURRNSLFR-UHFFFAOYSA-N
XLogP3.28
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 22729114) is 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is FC(F)(F)c1nnc(-c2cc3cccc(OCC4CO4)c3o2)o1.
What is the InChIKey of 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is PHXXLFURRNSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c15-14(16,17)13-19-18-12(23-13)10-4-7-2-1-3-9(11(7)22-10)21-6-8-5-20-8/h1-4,8H,5-6H2.
What are the key properties of 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 326.23 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 22729114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).