| CAS Number | 541505-10-6 |
| Catalog Number | AG00DB22(AGN-PC-07HC6P) |
| Chemical Name | (E)-ethyl 2-cyano-3-(3,5-difluorophenylamino)acrylate |
| IUPAC Name | ethyl (E)-2-cyano-3-(3,5-difluoroanilino)prop-2-enoate |
| InChI | InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7,16H,2H2,1H3/b8-7+ |
| InChI Key | ZFMQPVALOWKRKZ-BQYQJAHWSA-N |
| MDL Number | MFCD13409683 |
| Molecular Formula | C12H10F2N2O2 |
| Molecular Weight | 252.2168 |
| SMILES | CCOC(C(C#N)=CNC1=CC(F)=CC(F)=C1)=O |
| Synonyms | 541505-10-6,
Ethyl 2-cyano-3-[(3,5-difluorophenyl)amino]acrylate,
(E)-ethyl 2-cyano-3-(3,5-difluorophenylamino)acrylate,
CS-M0585,
ZINC36379571,
AKOS008077960,
NE15499,
CS-13663,
(E)-ethyl 2-cyano-3-((3,5-difluorophenyl)amino)acrylate,
ethyl 2-cyano-3-[(3,5-difluorophenyl)amino]prop-2-enoate,
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 252.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.221g/mol |
| Monoisotopic Mass | 252.071g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 62.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number