2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C17H9F3N2O — CID 45142353

IUPAC2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(C#Cc3ccccc3)o2)cc1
InChIInChI=1S/C17H9F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16-22-21-15(23-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H
InChIKeyPPQUEXSWKXESMT-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.16
Rot. Bonds1

About 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 45142353) has the molecular formula C17H9F3N2O and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID45142353
Molecular FormulaC17H9F3N2O
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(C#Cc3ccccc3)o2)cc1
InChIInChI=1S/C17H9F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16-22-21-15(23-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H
InChIKeyPPQUEXSWKXESMT-UHFFFAOYSA-N
XLogP4.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 45142353) is 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnc(C#Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is PPQUEXSWKXESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16-22-21-15(23-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H.
What are the key properties of 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 314.27 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 45142353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).