| CAS Number | 179184-61-3 |
| Catalog Number | AG00BAMD(AGN-PC-00OXGC) |
| Chemical Name | 4-(4,4,4-Trifluoro-3-oxobutanoyl)benzonitrile |
| IUPAC Name | 4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile |
| InChI | InChI=1S/C11H6F3NO2/c12-11(13,14)10(17)5-9(16)8-3-1-7(6-15)2-4-8/h1-4H,5H2 |
| InChI Key | AWPZUKQSQVGPHX-UHFFFAOYSA-N |
| MDL Number | MFCD11131364 |
| Molecular Formula | C11H6F3NO2 |
| Molecular Weight | 241.1660 |
| SMILES | N#CC1=CC=C(C(=O)CC(=O)C(F)(F)F)C=C1 |
| Synonyms | 4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile,
179184-61-3,
EN300-84135,
4-(4,4,4-Trifluoro-1,3-dioxobutyl)-benzonitrile,
SCHEMBL5147851,
AKOS000210645,
ZINC100640045,
NE20111,
BC2710018,
4-(4,4,4-Trifluoro-1,3-dioxobutyl)benzonitrile,
|
| Complexity | 359 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.169g/mol |
| Monoisotopic Mass | 241.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number