| CAS Number | 1485705-79-0 |
| Catalog Number | AG01ACTI |
| Chemical Name | 3-[(3,5-difluorophenyl)carbamoyl]-2,2-dimethylpropanoic acid |
| IUPAC Name | 4-(3,5-difluoroanilino)-2,2-dimethyl-4-oxobutanoic acid |
| InChI | InChI=1S/C12H13F2NO3/c1-12(2,11(17)18)6-10(16)15-9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18) |
| InChI Key | IMPRUZOWKXAIGO-UHFFFAOYSA-N |
| MDL Number | MFCD20990149 |
| Molecular Formula | C12H13F2NO3 |
| Molecular Weight | 257.2333 |
| SMILES | CC(C(O)=O)(CC(NC1=CC(F)=CC(F)=C1)=O)C |
| Synonyms | 3-[(3,5-difluorophenyl)carbamoyl]-2,2-dimethylpropanoic acid,
1485705-79-0,
ZINC87724509,
AKOS014632598,
MCULE-4159575729,
NE45564,
Z1708090004,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.086g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.237g/mol |
| Monoisotopic Mass | 257.086g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number