Basic information
- Standard SMILES
O=C1N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21- InChIKey
PKCRBWNXYKXDQR-IONNQARKSA-N- Molecular formula
- C12H11F3N2O
- Average molar mass
- 256.22 g/mol
- Monoisotopic mass
- 256.08234746
Names & identifiers
- Preferred name
- (+/-)-trans-6-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one
- IUPAC
- (3aS,9bR)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
Names & synonyms
(3AS,9bR)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydro-5H-pyrrolo[3,4-c]isoquinolin-5-oneCHEMBL2337491(+/-)-trans-6-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one873915-29-8SCHEMBL4462087CHEMBL2364961BDBM50428536
Database identifiers
- PubChem CID
- 57799321
- ChEMBL
CHEMBL2337491、CHEMBL2364961
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 358
Related reactions
1 records
Compound notes
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