Basic information
- CAS
1104742-36-0- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1- InChIKey
LHRAQSBBQXMTFZ-UHFFFAOYSA-N- Molecular formula
- C18H14BrF2N2O+
- Average molar mass
- 392.2 g/mol
- Monoisotopic mass
- 391.02576
Names & identifiers
- Preferred name
- 4-(4-Fluoro-phenyl)-1-(2-(4-fluoro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
- English name
- 4-(4-Fluoro-phenyl)-1-(2-(4-fluoro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C18H13F2N2O.Br
- Molecular weight
- 391.21
Names & synonyms
4-(4-FLUORO-PHENYL)-1-(2-(4-FLUORO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-, bromide (1:1)
Database identifiers
- CAS
1104742-36-0- PubChem CID
- 126957840
- EC Number
- 141-431-5
Properties
Computed structural properties
- Topological polar surface area
- 33.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 390
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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