4-[1-(3,4-Difluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
Basic information
- CAS
851711-64-3- Standard SMILES
CC(Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1- InChIKey
FATHZUHUCXCZHM-UHFFFAOYSA-N- Molecular formula
- C16H11F2NO2
- Average molar mass
- 287.26 g/mol
- Monoisotopic mass
- 287.07578492
Names & identifiers
- Preferred name
- 4-[1-(3,4-Difluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
- IUPAC
- 4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
Names & synonyms
4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxybenzonitrileMLS000772693CHEMBL1485424DTXSID801321291HMS2738H11AKOS000896134AKOS017259899851711-64-3SMR000344639SR-01000064212SR-01000064212-1Z19739618
Show more names
4-{[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy}benzonitrile
Database identifiers
- CAS
851711-64-3- PubChem CID
- 4883498
- DTXSID
DTXSID801321291- ChEMBL
CHEMBL1485424
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 412
Experimental & physicochemical properties
Solubility32.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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