Basic information
- CAS
189756-39-6- Standard SMILES
FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1- InChIKey
VHYCMJJCSBOKKQ-UHFFFAOYSA-N- Molecular formula
- C12H10BrF3N2
- Average molar mass
- 319.12 g/mol
- Monoisotopic mass
- 317.99795
Names & identifiers
- Preferred name
- 5-(4-bromophenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
- IUPAC
- 5-(4-bromophenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
Names & synonyms
189756-39-65-(4-bromophenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepineDTXSID70351096RefChem:299829DTXCID103021631H-1,4-Diazepine, 7-(4-bromophenyl)-2,3-dihydro-5-(trifluoromethyl)-HMS2292E03SMR000146577MLS000554260CHEMBL1454566STL298506AKOS001651170
Show more names
CCG-110473ST009370EU-0076696AG-205/37179002SR-01000479216SR-01000479216-15-(4-Bromo-phenyl)-7-trifluoromethyl-2,3-dihydro-1H-[1,4]diazepine5-(4-bromophenyl)-7-(trifluoromethyl)-1,2-dihydro-3H-1,4-diazepine
Database identifiers
- CAS
189756-39-6- PubChem CID
- 690685
- DTXSID
DTXSID70351096- ChEMBL
CHEMBL1454566- Nikkaji
- J779.851B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 24.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 355
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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