| CAS Number | 941133-79-5 |
| Catalog Number | AG019KOQ |
| Chemical Name | 3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile |
| IUPAC Name | 3-morpholin-4-yl-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile |
| InChI | InChI=1S/C13H12F3N3O2/c14-13(15,16)9-1-2-11(18-8-9)10(7-17)12(20)19-3-5-21-6-4-19/h1-2,8,10H,3-6H2 |
| InChI Key | MMRRGSLFISDXOY-UHFFFAOYSA-N |
| MDL Number | MFCD09396713 |
| Molecular Formula | C13H12F3N3O2 |
| Molecular Weight | 299.2485 |
| SMILES | FC(C1=CN=C(C(C(N2CCOCC2)=O)C#N)C=C1)(F)F |
| Synonyms | 3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile,
941133-79-5,
EN300-27807,
3-morpholin-4-yl-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile,
AC1Q4JDU,
CTK7C4919,
AKOS033871253,
MCULE-5016000573,
NE14265,
Z235347015,
|
| Complexity | 426 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.253g/mol |
| Monoisotopic Mass | 299.088g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number