5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C13H6F4N2O2S — CID 718711

IUPAC5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1cc(F)c(F)c(OCc2nc(-c3cccs3)no2)c1F
InChIInChI=1S/C13H6F4N2O2S/c14-6-4-7(15)11(17)12(10(6)16)20-5-9-18-13(19-21-9)8-2-1-3-22-8/h1-4H,5H2
InChIKeyGQGZKSCWZXRNJS-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.93
Rot. Bonds4

About 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 718711) has the molecular formula C13H6F4N2O2S and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID718711
Molecular FormulaC13H6F4N2O2S
Molecular Weight330.26 g/mol
Exact Mass330.01
IUPAC Name5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1cc(F)c(F)c(OCc2nc(-c3cccs3)no2)c1F
InChIInChI=1S/C13H6F4N2O2S/c14-6-4-7(15)11(17)12(10(6)16)20-5-9-18-13(19-21-9)8-2-1-3-22-8/h1-4H,5H2
InChIKeyGQGZKSCWZXRNJS-UHFFFAOYSA-N
XLogP3.93
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 718711) is 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Fc1cc(F)c(F)c(OCc2nc(-c3cccs3)no2)c1F.
What is the InChIKey of 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is GQGZKSCWZXRNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2S/c14-6-4-7(15)11(17)12(10(6)16)20-5-9-18-13(19-21-9)8-2-1-3-22-8/h1-4H,5H2.
What are the key properties of 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 330.26 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 718711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).