4,4-Dimethyl-3-oxo-2-[[4-(trifluoromethylsulfanyl)anilino]methylidene]pentanenitrile
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Basic information
- CAS
1025223-71-5- Standard SMILES
CC(C)(C)C(=O)C(C#N)=CNc1ccc(SC(F)(F)F)cc1- InChIKey
ZKFMCKJIZJZUBQ-UHFFFAOYSA-N- Molecular formula
- C15H15F3N2OS
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.08571877
Names & identifiers
- Preferred name
- 4,4-Dimethyl-3-oxo-2-[[4-(trifluoromethylsulfanyl)anilino]methylidene]pentanenitrile
- IUPAC
- 4,4-dimethyl-3-oxo-2-[[4-(trifluoromethylsulfanyl)anilino]methylidene]pentanenitrile
- English name
- 2-(2,2-DIMETHYLPROPANOYL)-3-((4-(TRIFLUOROMETHYLTHIO)PHENYL)AMINO)PROP-2-ENENITRILE
- Molecular formula
- C15H15F3N2OS
- Molecular weight
- 328.35
Names & synonyms
1025223-71-54,4-dimethyl-3-oxo-2-[[4-(trifluoromethylsulfanyl)anilino]methylidene]pentanenitrile2-(2,2-DIMETHYLPROPANOYL)-3-((4-(TRIFLUOROMETHYLTHIO)PHENYL)AMINO)PROP-2-ENENITRILEMFCD01567321ARB22371AKOS0221702064,4-dimethyl-3-oxo-2-[[4-(trifluoromethylsulfanyl)anilino]methylene]pentanenitrilePentanenitrile, 4,4-dimethyl-3-oxo-2-[[[4-[(trifluoromethyl)thio]phenyl]amino]methylene]-4,4-dimethyl-3-oxo-2-[({4-[(trifluoromethyl)sulfanyl]phenyl}amino)methylidene]pentanenitrile
Database identifiers
- CAS
1025223-71-5- PubChem CID
- 5017558
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 477
Physicochemical properties
- Boiling point
- 362.7 · 362.7±42.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -3.76 · -3.76±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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