| CAS Number | 743440-17-7 |
| Catalog Number | AG019JBS |
| Chemical Name | 4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile |
| IUPAC Name | 4-chloro-2-[diethylamino-(4-fluorophenyl)methylidene]-3-oxobutanenitrile |
| InChI | InChI=1S/C15H16ClFN2O/c1-3-19(4-2)15(13(10-18)14(20)9-16)11-5-7-12(17)8-6-11/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | AWKRZCMCLZSGKG-UHFFFAOYSA-N |
| MDL Number | MFCD05262718 |
| Molecular Formula | C15H16ClFN2O |
| Molecular Weight | 294.7517 |
| SMILES | CCN(C(C1=CC=C(F)C=C1)=C(C(CCl)=O)C#N)CC |
| Synonyms | 4-chloro-2-[(diethylamino)(4-fluorophenyl)methylidene]-3-oxobutanenitrile,
743440-17-7,
AC1MPFNF,
CTK6E6616,
AKOS030694833,
MCULE-5957018626,
4-chloro-2-[diethylamino-(4-fluorophenyl)methylidene]-3-oxobutanenitrile,
ZINC02643702,
CID3434498,
(2Z)-2-(chloroacetyl)-3-(diethylamino)-3-(4-fluorophenyl)acrylonitrile,
|
| Complexity | 415 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 294.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 294.754g/mol |
| Monoisotopic Mass | 294.094g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number