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

C12H13FN4O — CID 129079700

IUPAC3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole
SMILESCCN1OCC(F)=C1c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C12H13FN4O/c1-2-17-12(11(13)8-18-17)10-5-3-9(4-6-10)7-15-16-14/h3-6H,2,7-8H2,1H3
InChIKeyIOSRXZHOIOVFAU-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.40
Rot. Bonds4

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

3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole (PubChem CID 129079700) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole
PubChem CID129079700
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole
SMILESCCN1OCC(F)=C1c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C12H13FN4O/c1-2-17-12(11(13)8-18-17)10-5-3-9(4-6-10)7-15-16-14/h3-6H,2,7-8H2,1H3
InChIKeyIOSRXZHOIOVFAU-UHFFFAOYSA-N
XLogP3.40
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.40
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-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole?
The IUPAC name of 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole (CID 129079700) is 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole.
What is the SMILES notation for 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole?
The canonical SMILES for 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole is CCN1OCC(F)=C1c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole?
The InChIKey is IOSRXZHOIOVFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-2-17-12(11(13)8-18-17)10-5-3-9(4-6-10)7-15-16-14/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole?
3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole has a molecular weight of 248.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)phenyl]-2-ethyl-4-fluoro-5H-1,2-oxazole is sourced from PubChem (CID 129079700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).