| CAS Number | 179062-00-1 |
| Catalog Number | AG00HZXB(AGN-PC-0WQWMA) |
| Chemical Name | 2-Acetamido-5-bromo-3-nitrobenzotrifluoride |
| IUPAC Name | N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]acetamide |
| InChI | InChI=1S/C9H6BrF3N2O3/c1-4(16)14-8-6(9(11,12)13)2-5(10)3-7(8)15(17)18/h2-3H,1H3,(H,14,16) |
| InChI Key | BBTWQPVLHGAKHG-UHFFFAOYSA-N |
| MDL Number | MFCD27946308 |
| Molecular Formula | C9H6BrF3N2O3 |
| Molecular Weight | 327.0547 |
| SMILES | CC(NC1=C(C(F)(F)F)C=C(Br)C=C1[N+]([O-])=O)=O |
| Synonyms | 2-Acetamido-5-bromo-3-nitrobenzotrifluoride,
179062-00-1,
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]acetamide,
SCHEMBL1270981,
BBTWQPVLHGAKHG-UHFFFAOYSA-N,
ZINC39176684,
N-(4-bromo-2-nitro-6-trifluoromethyl-phenyl)-acetamide,
CID10687614,
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| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.057g/mol |
| Monoisotopic Mass | 325.951g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 74.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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