Basic information
- CAS
826995-54-4- Standard SMILES
O=C(O)c1sc2cc(Br)ccc2c1C(F)(F)F- InChIKey
PJGAVVIJEDQBCB-UHFFFAOYSA-N- Molecular formula
- C10H4BrF3O2S
- Average molar mass
- 325.1 g/mol
- Monoisotopic mass
- 323.90675
Names & identifiers
- Preferred name
- 6-Bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
- IUPAC
- 6-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
Names & synonyms
826995-54-46-Bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid6-Bromo-3-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acidBenzo[b]thiophene-2-carboxylic acid, 6-bromo-3-(trifluoromethyl)-SCHEMBL16684638DTXSID70837229PJGAVVIJEDQBCB-UHFFFAOYSA-NMFCD29195090SY386431WS-00881DB-169686E74062
Database identifiers
- CAS
826995-54-4- PubChem CID
- 71417899
- DTXSID
DTXSID70837229
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 323
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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