Basic information
- Standard SMILES
CCCCNCC1OCc2c(F)cc(S(C)(=O)=O)cc2O1- InChIKey
PLDSWMXSSQHKRQ-UHFFFAOYSA-N- Molecular formula
- C14H20FNO4S
- Average molar mass
- 317.38 g/mol
- Monoisotopic mass
- 317.10970745
Names & identifiers
- Preferred name
- N-{[5-Fluoro-7-(methylsulfonyl)-4H-1,3-benzodioxin-2-YL]methyl}butan-1-amine
- IUPAC
- N-[(5-fluoro-7-methylsulfonyl-4H-1,3-benzodioxin-2-yl)methyl]butan-1-amine
Names & synonyms
SCHEMBL1083395PLDSWMXSSQHKRQ-UHFFFAOYSA-NN-{[5-FLUORO-7-(METHYLSULFONYL)-4H-1,3-BENZODIOXIN-2-YL]METHYL}BUTAN-1-AMINE
Database identifiers
- PubChem CID
- 44482178
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 73 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Related reactions
2 records
Compound notes
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