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

C17H21F3N2O2 — CID 141200666

IUPAC3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c1-2-3-4-5-6-7-10-23-15-9-8-13(16-21-12-24-22-16)11-14(15)17(18,19)20/h8-9,11-12H,2-7,10H2,1H3
InChIKeyNBAYQDZEANDJTR-UHFFFAOYSA-N
MW342.36 g/mol
LogP5.49
Rot. Bonds9

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

3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 141200666) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID141200666
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c1-2-3-4-5-6-7-10-23-15-9-8-13(16-21-12-24-22-16)11-14(15)17(18,19)20/h8-9,11-12H,2-7,10H2,1H3
InChIKeyNBAYQDZEANDJTR-UHFFFAOYSA-N
XLogP5.49
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 141200666) is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCCCCCCCOc1ccc(-c2ncon2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is NBAYQDZEANDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-2-3-4-5-6-7-10-23-15-9-8-13(16-21-12-24-22-16)11-14(15)17(18,19)20/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 342.36 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 141200666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).