Basic information
- Standard SMILES
CC(Nc1c(Cl)ccc2c1CCN(C(=O)C(F)(F)F)CC2)c1cccs1- InChIKey
HHXPEXZXQHKELH-UHFFFAOYSA-N- Molecular formula
- C18H18ClF3N2OS
- Average molar mass
- 402.9 g/mol
- Monoisotopic mass
- 402.0780466
Names & identifiers
- Preferred name
- (+/-)-7-chloro-6-[(1-thiophen-2-yl-ethyl)-amino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- 1-[7-chloro-6-(1-thiophen-2-ylethylamino)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
Names & synonyms
(+/-)-7-chloro-6-[(1-thiophen-2-yl-ethyl)-amino]-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL506804
Database identifiers
- PubChem CID
- 86629640
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 60.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 507
Related reactions
3 records
Compound notes
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