3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole

C11H7F6N5O — CID 57487797

IUPAC3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole
SMILES[N-]=[N+]=NCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)9(11(15,16)17)20-8(21-23-9)7-3-1-6(2-4-7)5-19-22-18/h1-4H,5H2,(H,20,21)
InChIKeyIOKFNCYLRBYOMV-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.60
Rot. Bonds3

About 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole

3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole (PubChem CID 57487797) has the molecular formula C11H7F6N5O and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole
PubChem CID57487797
Molecular FormulaC11H7F6N5O
Molecular Weight339.20 g/mol
Exact Mass339.06
IUPAC Name3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole
SMILES[N-]=[N+]=NCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)9(11(15,16)17)20-8(21-23-9)7-3-1-6(2-4-7)5-19-22-18/h1-4H,5H2,(H,20,21)
InChIKeyIOKFNCYLRBYOMV-UHFFFAOYSA-N
XLogP3.60
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole (CID 57487797) is 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole is [N-]=[N+]=NCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1.
What is the InChIKey of 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole?
The InChIKey is IOKFNCYLRBYOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N5O/c12-10(13,14)9(11(15,16)17)20-8(21-23-9)7-3-1-6(2-4-7)5-19-22-18/h1-4H,5H2,(H,20,21).
What are the key properties of 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole?
3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole has a molecular weight of 339.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)phenyl]-5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazole is sourced from PubChem (CID 57487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).