Basic information
- CAS
331659-31-5- Standard SMILES
O=C1OC(c2ccccc2Br)=NC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1- InChIKey
NTQMBXBXMTVIFJ-UHFFFAOYSA-N- Molecular formula
- C21H11BrF3NO3
- Average molar mass
- 462.2 g/mol
- Monoisotopic mass
- 460.98744
Names & identifiers
- Preferred name
- 2-(2-Bromophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
- IUPAC
- 2-(2-bromophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
- English name
- 2-(2-bromophenyl)-4-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,3-oxazol-5(4H)-one
- Molecular formula
- C21H11BrF3NO3
- Molecular weight
- 462.22
Names & synonyms
5(4H)-Oxazolone, 2-(2-bromophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylene]-2-(2-bromophenyl)-4-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,3-oxazol-5(4H)-one
Database identifiers
- CAS
331659-31-5- PubChem CID
- 3103614
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 693
Physicochemical properties
- Boiling point
- 522.8 · 522.8±60.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- -0.65 · -0.65±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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