3-amino-4,4,4-trichloro-2-cyano-N-(4-methoxyphenyl)but-2-enamide
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Basic information
- CAS
494764-57-7- Standard SMILES
COc1ccc(NC(=O)C(C#N)=C(N)C(Cl)(Cl)Cl)cc1- InChIKey
CXTJUFCCRBBLIA-UHFFFAOYSA-N- Molecular formula
- C12H10Cl3N3O2
- Average molar mass
- 334.6 g/mol
- Monoisotopic mass
- 332.98386
Names & identifiers
- Preferred name
- 3-amino-4,4,4-trichloro-2-cyano-N-(4-methoxyphenyl)but-2-enamide
- IUPAC
- 3-amino-4,4,4-trichloro-2-cyano-N-(4-methoxyphenyl)but-2-enamide
- English name
- 3-amino-4,4,4-trichloro-2-cyano-N-(4-methoxyphenyl)-2-butenamide
- Molecular formula
- C12H10Cl3N3O2
- Molecular weight
- 334.59
Names & synonyms
3-amino-4,4,4-trichloro-2-cyano-N-(4-methoxyphenyl)-2-butenamide
Database identifiers
- CAS
494764-57-7- PubChem CID
- 53449462
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 539.406 · 539.406±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.793 · 7.793±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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