5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole

C13H12F2N2O2 — CID 166101924

IUPAC5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESC=CCOc1ccccc1Cc1noc(C(F)F)n1
InChIInChI=1S/C13H12F2N2O2/c1-2-7-18-10-6-4-3-5-9(10)8-11-16-13(12(14)15)19-17-11/h2-6,12H,1,7-8H2
InChIKeyUNTQPURCHUHIII-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.16
Rot. Bonds6

About 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole

5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 166101924) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID166101924
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESC=CCOc1ccccc1Cc1noc(C(F)F)n1
InChIInChI=1S/C13H12F2N2O2/c1-2-7-18-10-6-4-3-5-9(10)8-11-16-13(12(14)15)19-17-11/h2-6,12H,1,7-8H2
InChIKeyUNTQPURCHUHIII-UHFFFAOYSA-N
XLogP3.16
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole (CID 166101924) is 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole is C=CCOc1ccccc1Cc1noc(C(F)F)n1.
What is the InChIKey of 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is UNTQPURCHUHIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-2-7-18-10-6-4-3-5-9(10)8-11-16-13(12(14)15)19-17-11/h2-6,12H,1,7-8H2.
What are the key properties of 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 266.25 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[(2-prop-2-enoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).