Basic information
- CAS
115168-69-9- Standard SMILES
CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Br- InChIKey
DSNISQNGLMDZQX-UHFFFAOYSA-N- Molecular formula
- C19H17BrCl6N4O4
- Average molar mass
- 658 g/mol
- Monoisotopic mass
- 653.85643
Names & identifiers
- Preferred name
- Diethyl 2,2'-((4-(4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl)-2-bromophenyl)azanediyl)diacetate
- IUPAC
- ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
- English name
- Diethyl N-[2-bromo-4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]iminodiacetate
- Molecular formula
- C19H17BrCl6N4O4
- Molecular weight
- 657.98
Names & synonyms
115168-69-9Diethyl 2,2'-((4-(4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl)-2-bromophenyl)azanediyl)diacetateDSNISQNGLMDZQX-UHFFFAOYSA-NDiethyl 2,2'-({4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromophenyl}azanediyl)diacetateethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetateSCHEMBL327196SCHEMBL29657712DTXSID50622236Diethyl2,2'-((4-(4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl)-2-bromophenyl)azanediyl)diacetateDiethyl N-[2-bromo-4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]iminodiacetateGlycine, N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromophenyl]-N-(2-ethoxy-2-oxoethyl)-, ethyl ester
Database identifiers
- CAS
115168-69-9- PubChem CID
- 22065366
- DTXSID
DTXSID50622236
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 657
Physicochemical properties
- Boiling point
- 641 · 641.0±65.0 °C(Predicted)
- Density
- 1.656 · 1.656±0.06 g/cm3(Predicted)
- pka
- -1.75 · -1.75±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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