3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole

C18H15FN4O — CID 15895130

IUPAC3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN=[N+]=[N-])no1
InChIInChI=1S/C18H15FN4O/c1-12(18-10-15(22-24-18)11-21-23-20)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyXAWKKBSZZFPJKO-UHFFFAOYSA-N
MW322.34 g/mol
LogP5.44
Rot. Bonds5

About 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole

3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole (PubChem CID 15895130) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole
PubChem CID15895130
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN=[N+]=[N-])no1
InChIInChI=1S/C18H15FN4O/c1-12(18-10-15(22-24-18)11-21-23-20)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyXAWKKBSZZFPJKO-UHFFFAOYSA-N
XLogP5.44
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole?
The IUPAC name of 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole (CID 15895130) is 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole.
What is the SMILES notation for 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole?
The canonical SMILES for 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN=[N+]=[N-])no1.
What is the InChIKey of 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole?
The InChIKey is XAWKKBSZZFPJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-12(18-10-15(22-24-18)11-21-23-20)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3.
What are the key properties of 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole?
3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole has a molecular weight of 322.34 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole is sourced from PubChem (CID 15895130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).