2-[(4-Fluorophenyl)methyl]azepane
Basic information
- CAS
383130-08-3- Standard SMILES
Fc1ccc(CC2CCCCCN2)cc1- InChIKey
XMHORSWXXHJPGP-UHFFFAOYSA-N- Molecular formula
- C13H18FN
- Average molar mass
- 207.29 g/mol
- Monoisotopic mass
- 207.14232774
Names & identifiers
- Preferred name
- 2-[(4-Fluorophenyl)methyl]azepane
- IUPAC
- 2-[(4-fluorophenyl)methyl]azepane
- English name
- 2-[(4-Fluorophenyl)methyl]hexahydro-1H-azepine
- Molecular formula
- C13H18FN
- Molecular weight
- 207.29
Names & synonyms
2-[(4-fluorophenyl)methyl]azepane2-(4-Fluorobenzyl)azepane383130-08-3SCHEMBL23477699DTXSID70391811AKOS0118335052-[(4-Fluorophenyl)methyl]hexahydro-1H-azepine1H-Azepine, 2-[(4-fluorophenyl)methyl]hexahydro-
Database identifiers
- CAS
383130-08-3- PubChem CID
- 3362545
- DTXSID
DTXSID70391811
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Boiling point
- 292.1 · 292.1±15.0 °C(Predicted)
- Density
- 1.022 · 1.022±0.06 g/cm3(Predicted)
- pka
- 10.94 · 10.94±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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