5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole

C11H6BrF4NO — CID 113292012

IUPAC5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(-c2cc(CBr)on2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6BrF4NO/c12-5-9-4-10(17-18-9)6-1-7(11(14,15)16)3-8(13)2-6/h1-4H,5H2
InChIKeyAJISIPZRZNGSMF-UHFFFAOYSA-N
MW324.07 g/mol
LogP4.39
Rot. Bonds2

About 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole

5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 113292012) has the molecular formula C11H6BrF4NO and a molecular weight of 324.07 g/mol. Its IUPAC name is 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID113292012
Molecular FormulaC11H6BrF4NO
Molecular Weight324.07 g/mol
Exact Mass322.96
IUPAC Name5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cc(-c2cc(CBr)on2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6BrF4NO/c12-5-9-4-10(17-18-9)6-1-7(11(14,15)16)3-8(13)2-6/h1-4H,5H2
InChIKeyAJISIPZRZNGSMF-UHFFFAOYSA-N
XLogP4.39
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole (CID 113292012) is 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cc(-c2cc(CBr)on2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is AJISIPZRZNGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4NO/c12-5-9-4-10(17-18-9)6-1-7(11(14,15)16)3-8(13)2-6/h1-4H,5H2.
What are the key properties of 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole?
5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 324.07 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 113292012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).