Basic information
- Standard SMILES
CC(C)OC(=O)N1CCCC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21- InChIKey
XIUIKLOMOJUBBT-UHFFFAOYSA-N- Molecular formula
- C23H24F6N2O2
- Average molar mass
- 474.4 g/mol
- Monoisotopic mass
- 474.17419698
Names & identifiers
- Preferred name
- 5-(3,5-Bis-trifluoromethyl-benzylamino)-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl ester
- IUPAC
- propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
Names & synonyms
5-(3,5-Bis-trifluoromethyl-benzylamino)-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid isopropyl esterSCHEMBL3528790
Database identifiers
- PubChem CID
- 86616062
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 632
Related reactions
4 records
Compound notes
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