Basic information
- CAS
15918-85-1- Standard SMILES
Fc1ccc2[nH]c3c(c2c1)CCNCC3- InChIKey
PAOLJJUVRCDQAE-UHFFFAOYSA-N- Molecular formula
- C12H13FN2
- Average molar mass
- 204.24 g/mol
- Monoisotopic mass
- 204.10627659
Names & identifiers
- Preferred name
- 9-Fluoro-1,2,3,4,5,6-hexahydroazepino(4,5-b)indole
- IUPAC
- 9-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
- English name
- 9-Fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
- Molecular formula
- C12H13FN2
- Molecular weight
- 204.24
Names & synonyms
15918-85-19-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indoleAZEPINO(4,5-b)INDOLE, 9-FLUORO-1,2,3,4,5,6-HEXAHYDRO-DTXSID901666049-Fluoro-1,2,3,4,5,6-hexahydroazepino(4,5-b)indoleRefChem:1074975DTXCID7089095BRN 09128139-Fluoro-1,2,3,4,5,6-hexahydro-azepino(4,5-b)indoleAzepino(4,5-b)indole, 1,2,3,4,5,6-hexahydro-9-fluoro-5-23-07-00378 (Beilstein Handbook Reference)Azepino[4,5-b]indole, 9-fluoro-1,2,3,4,5,6-hexahydro-
Database identifiers
- CAS
15918-85-1- PubChem CID
- 27552
- DTXSID
DTXSID90166604- Nikkaji
- J84.648A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 27.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 374.4 · 374.4±37.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- pka
- 16.89 · 16.89±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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