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

C16H11F3N2O2 — CID 59533946

IUPAC5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C16H11F3N2O2/c1-10-20-15(21-23-10)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(17,18)19/h2-9H,1H3
InChIKeyHJNIWYJNPGUAPM-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.86
Rot. Bonds3

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

5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 59533946) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID59533946
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C16H11F3N2O2/c1-10-20-15(21-23-10)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(17,18)19/h2-9H,1H3
InChIKeyHJNIWYJNPGUAPM-UHFFFAOYSA-N
XLogP4.86
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 59533946) is 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1.
What is the InChIKey of 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is HJNIWYJNPGUAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-10-20-15(21-23-10)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(17,18)19/h2-9H,1H3.
What are the key properties of 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 320.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59533946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).