Basic information
- CAS
77795-98-3- Standard SMILES
Fc1ccc(C2CCC[NH+](CC[NH+]3CCCC3)c3cc(F)ccc32)cc1.[Cl-].[Cl-]- InChIKey
FXIXBJPWEQCBHS-UHFFFAOYSA-N- Molecular formula
- C22H28Cl2F2N2
- Average molar mass
- 429.4 g/mol
- Monoisotopic mass
- 428.1597606
Names & identifiers
- Preferred name
- 1H-1-Benzazepine, 2,3,4,5-tetrahydro-8-fluoro-5-(4-fluorophenyl)-1-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride, hydrate (2:3:1)
- IUPAC
- 8-fluoro-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ium-1-ylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-ium dichloride
Names & synonyms
VUFB-1412977795-98-31H-1-Benzazepine, 2,3,4,5-tetrahydro-8-fluoro-5-(4-fluorophenyl)-1-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride, hydrate (2:3:1)RefChem:237234
Database identifiers
- CAS
77795-98-3- PubChem CID
- 53789
Properties
Computed structural properties
- Topological polar surface area
- 8.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 432
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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