3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole

C12H13FN2O2 — CID 165180066

IUPAC3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2ncon2)cc1F
InChIInChI=1S/C12H13FN2O2/c1-2-3-6-16-11-5-4-9(7-10(11)13)12-14-8-17-15-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyMOPKBFZOMPJWMS-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.05
Rot. Bonds5

About 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole

3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 165180066) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole
PubChem CID165180066
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2ncon2)cc1F
InChIInChI=1S/C12H13FN2O2/c1-2-3-6-16-11-5-4-9(7-10(11)13)12-14-8-17-15-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyMOPKBFZOMPJWMS-UHFFFAOYSA-N
XLogP3.05
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.05
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-butoxy-3-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole (CID 165180066) is 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole is CCCCOc1ccc(-c2ncon2)cc1F.
What is the InChIKey of 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is MOPKBFZOMPJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-2-3-6-16-11-5-4-9(7-10(11)13)12-14-8-17-15-12/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole?
3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 236.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 165180066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).