3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole

C18H10F6N2O2 — CID 2810519

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O2/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)15-25-16(28-26-15)10-1-2-14-9(5-10)3-4-27-14/h1-2,5-8H,3-4H2
InChIKeyYUWMWLJOXCOZRV-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.38
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole

3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole (PubChem CID 2810519) has the molecular formula C18H10F6N2O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
PubChem CID2810519
Molecular FormulaC18H10F6N2O2
Molecular Weight400.28 g/mol
Exact Mass400.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O2/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)15-25-16(28-26-15)10-1-2-14-9(5-10)3-4-27-14/h1-2,5-8H,3-4H2
InChIKeyYUWMWLJOXCOZRV-UHFFFAOYSA-N
XLogP5.38
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole (CID 2810519) is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole?
The InChIKey is YUWMWLJOXCOZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O2/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)15-25-16(28-26-15)10-1-2-14-9(5-10)3-4-27-14/h1-2,5-8H,3-4H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole?
3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole has a molecular weight of 400.28 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 2810519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).