Basic information
- CAS
1104744-37-7- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(Br)cc2)nc1)c1ccc(F)cc1- InChIKey
KVCKPQXGKCZBNK-UHFFFAOYSA-N- Molecular formula
- C18H14Br2FN2O+
- Average molar mass
- 453.1 g/mol
- Monoisotopic mass
- 450.94569
Names & identifiers
- Preferred name
- 4-(4-Bromo-phenyl)-1-(2-(4-fluoro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone;hydrobromide
Names & synonyms
4-(4-BROMO-PHENYL)-1-(2-(4-FLUORO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDE
Database identifiers
- CAS
1104744-37-7- PubChem CID
- 126957856
- EC Number
- 167-753-6
Properties
Computed structural properties
- Topological polar surface area
- 33.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 392
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…