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

C9H7BrFNO — CID 90787551

IUPAC3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2C=C(Br)NO2)cc1
InChIInChI=1S/C9H7BrFNO/c10-9-5-8(13-12-9)6-1-3-7(11)4-2-6/h1-5,8,12H
InChIKeyMEQWQIPWHFOXRU-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.64
Rot. Bonds1

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

3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 90787551) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID90787551
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2C=C(Br)NO2)cc1
InChIInChI=1S/C9H7BrFNO/c10-9-5-8(13-12-9)6-1-3-7(11)4-2-6/h1-5,8,12H
InChIKeyMEQWQIPWHFOXRU-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole (CID 90787551) is 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole is Fc1ccc(C2C=C(Br)NO2)cc1.
What is the InChIKey of 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is MEQWQIPWHFOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c10-9-5-8(13-12-9)6-1-3-7(11)4-2-6/h1-5,8,12H.
What are the key properties of 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 244.06 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).