Basic information
- CAS
40986-90-1- Standard SMILES
Cl.Cl.O=C(CCCN1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1- InChIKey
GUJFEVCRVBOPKU-UHFFFAOYSA-N- Molecular formula
- C22H28Cl2FN3O4
- Average molar mass
- 488.4 g/mol
- Monoisotopic mass
- 487.1440899
Names & identifiers
- Preferred name
- 1-Butanone, 1-(4-fluorophenyl)-4-(4-(2-(4-nitrophenoxy)ethyl)-1-piperazinyl)-, dihydrochloride
- IUPAC
- 1-(4-fluorophenyl)-4-[4-[2-(4-nitrophenoxy)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
Names & synonyms
1-(4-Fluorophenyl)-4-(4-(2-(4-nitrophenoxy)ethyl)-1-piperazinyl)-1-butanone dihydrochloride40986-90-11-Butanone, 1-(4-fluorophenyl)-4-(4-(2-(4-nitrophenoxy)ethyl)-1-piperazinyl)-, dihydrochlorideRefChem:228863DTXSID209613661-(4-Fluorophenyl)-4-{4-[2-(4-nitrophenoxy)ethyl]piperazin-1-yl}butan-1-one--hydrogen chloride (1/2)
Database identifiers
- CAS
40986-90-1- PubChem CID
- 218641
- DTXSID
DTXSID20961366
Properties
Computed structural properties
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 535
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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