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

C10H9BrFNO — CID 102568557

IUPAC5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=NOC(CBr)C2)cc1
InChIInChI=1S/C10H9BrFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyNYQDALSJAOTJGU-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.71
Rot. Bonds2

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

5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 102568557) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID102568557
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=NOC(CBr)C2)cc1
InChIInChI=1S/C10H9BrFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyNYQDALSJAOTJGU-UHFFFAOYSA-N
XLogP2.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole (CID 102568557) is 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole is Fc1ccc(C2=NOC(CBr)C2)cc1.
What is the InChIKey of 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is NYQDALSJAOTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2.
What are the key properties of 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole?
5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 258.09 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102568557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).