| CAS Number | 1378449-54-7 |
| Catalog Number | AG01FR4X(AGN-PC-3H5PGK) |
| Chemical Name | 3-Methyl-4-(2,2,2-trifluoro-acetylamino)-benzoic acid methyl ester |
| IUPAC Name | methyl 3-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzoate |
| InChI | InChI=1S/C11H10F3NO3/c1-6-5-7(9(16)18-2)3-4-8(6)15-10(17)11(12,13)14/h3-5H,1-2H3,(H,15,17) |
| InChI Key | MGEGMISBXWFNIF-UHFFFAOYSA-N |
| MDL Number | MFCD20546931 |
| Molecular Formula | C9H8F3NO3S |
| Molecular Weight | 267.2249 |
| SMILES | |
| Synonyms | 3-Methyl-4-(2,2,2-trifluoro-acetylamino)-benzoic acid methyl ester,
1378449-54-7,
SCHEMBL19058584,
AKOS012680863,
|
| Complexity | 330 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.061278g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.2g/mol |
| Monoisotopic Mass | 261.061278g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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