5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole

C10H8BrFN4O — CID 91019015

IUPAC5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H8BrFN4O/c11-8-2-1-6(3-9(8)12)10-4-7(17-15-10)5-14-16-13/h1-4,7,15H,5H2
InChIKeyZISFALRUMCQHRX-UHFFFAOYSA-N
MW299.10 g/mol
LogP3.14
Rot. Bonds3

About 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole

5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 91019015) has the molecular formula C10H8BrFN4O and a molecular weight of 299.10 g/mol. Its IUPAC name is 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID91019015
Molecular FormulaC10H8BrFN4O
Molecular Weight299.10 g/mol
Exact Mass297.99
IUPAC Name5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H8BrFN4O/c11-8-2-1-6(3-9(8)12)10-4-7(17-15-10)5-14-16-13/h1-4,7,15H,5H2
InChIKeyZISFALRUMCQHRX-UHFFFAOYSA-N
XLogP3.14
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 53.14
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-methoxyethenamine
CID 57308211
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91127610
[3-(4-Bromo-2-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91216467
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91287687
3-(4-bromo-3-fluorophenyl)-N-methyl-2,5-dihydro-1,2-oxazol-5-amine
CID 91483603
1-(4-bromo-3-fluorophenyl)-N-cyclopentyloxymethanamine
CID 83228518
1-(4-bromo-2-fluorophenyl)-N-cyclopentyloxymethanamine
CID 83229367
3-(4-Bromophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57234817
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 57286034
5-(Azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90765491
3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90891793
4-(Azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
CID 91176762

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole (CID 91019015) is 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole is [N-]=[N+]=NCC1C=C(c2ccc(Br)c(F)c2)NO1.
What is the InChIKey of 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is ZISFALRUMCQHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O/c11-8-2-1-6(3-9(8)12)10-4-7(17-15-10)5-14-16-13/h1-4,7,15H,5H2.
What are the key properties of 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole?
5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 299.10 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91019015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).