| CAS Number | 53313-05-6 |
| Catalog Number | AG01DWHC |
| Chemical Name | N-(3-chloro-4-cyanophenyl)-2,2,2-trifluoroacetamide |
| IUPAC Name | N-(3-chloro-4-cyanophenyl)-2,2,2-trifluoroacetamide |
| InChI | InChI=1S/C9H4ClF3N2O/c10-7-3-6(2-1-5(7)4-14)15-8(16)9(11,12)13/h1-3H,(H,15,16) |
| InChI Key | GDJOBHDTKRLDEA-UHFFFAOYSA-N |
| MDL Number | MFCD01601837 |
| Molecular Formula | C9H4ClF3N2O |
| Molecular Weight | 248.5891 |
| SMILES | FC(C(NC1=CC(Cl)=C(C#N)C=C1)=O)(F)F |
| Synonyms | N-(3-chloro-4-cyanophenyl)-2,2,2-trifluoroacetamide,
53313-05-6,
AKOS013918973,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.589g/mol |
| Monoisotopic Mass | 247.996g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number