CID 45080671
Basic information
- CAS
159551-37-8- Standard SMILES
O=C(N1CC[C@H]2CCCC[C@@H]21)C(F)(F)F- InChIKey
OBPDFBRFKVKZAJ-SFYZADRCSA-N- Molecular formula
- C10H14F3NO
- Average molar mass
- 221.22 g/mol
Names & identifiers
- Preferred name
- CID 45080671
- IUPAC
- 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
- English name
- 1H-Indole, octahydro-1-(trifluoroacetyl)-, trans-(+)- (9CI)
- Molecular formula
- C10H14F3NO
- Molecular weight
- 221.22
Database identifiers
- CAS
159551-37-8
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 304.5 · 304.5±37.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- pka
- -1.12 · -1.12±0.20(Predicted)
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Compound notes
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