5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C12H7F7N2O2 — CID 139234283

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C12H7F7N2O2/c1-22-7-4-2-6(3-5-7)8-20-9(23-21-8)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyOYPMIEKSIAFTNR-UHFFFAOYSA-N
MW344.19 g/mol
LogP4.03
Rot. Bonds4

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 139234283) has the molecular formula C12H7F7N2O2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID139234283
Molecular FormulaC12H7F7N2O2
Molecular Weight344.19 g/mol
Exact Mass344.04
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C12H7F7N2O2/c1-22-7-4-2-6(3-5-7)8-20-9(23-21-8)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyOYPMIEKSIAFTNR-UHFFFAOYSA-N
XLogP4.03
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 139234283) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is OYPMIEKSIAFTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7N2O2/c1-22-7-4-2-6(3-5-7)8-20-9(23-21-8)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 344.19 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139234283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).