4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole

C5H3BrF3NO — CID 130118600

IUPAC4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole
SMILESFC(F)(F)c1ocnc1CBr
InChIInChI=1S/C5H3BrF3NO/c6-1-3-4(5(7,8)9)11-2-10-3/h2H,1H2
InChIKeyXJCPWVISRPTRHB-UHFFFAOYSA-N
MW229.98 g/mol
LogP2.59
Rot. Bonds1

About 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole

4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole (PubChem CID 130118600) has the molecular formula C5H3BrF3NO and a molecular weight of 229.98 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole
PubChem CID130118600
Molecular FormulaC5H3BrF3NO
Molecular Weight229.98 g/mol
Exact Mass228.94
IUPAC Name4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole
SMILESFC(F)(F)c1ocnc1CBr
InChIInChI=1S/C5H3BrF3NO/c6-1-3-4(5(7,8)9)11-2-10-3/h2H,1H2
InChIKeyXJCPWVISRPTRHB-UHFFFAOYSA-N
XLogP2.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.98
LogP ≤ 52.59
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 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole (CID 130118600) is 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole is FC(F)(F)c1ocnc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole?
The InChIKey is XJCPWVISRPTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF3NO/c6-1-3-4(5(7,8)9)11-2-10-3/h2H,1H2.
What are the key properties of 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole?
4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole has a molecular weight of 229.98 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 130118600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).