| CAS Number | 1820665-33-5 |
| Catalog Number | AG00I0Q2 |
| Chemical Name | 7-Bromo-1-methyl-5-(trifluoromethyl)-3H-1,3-benzodiazol-2-one |
| IUPAC Name | 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one |
| InChI | InChI=1S/C9H6BrF3N2O/c1-15-7-5(10)2-4(9(11,12)13)3-6(7)14-8(15)16/h2-3H,1H3,(H,14,16) |
| InChI Key | CCUVJJKLELBSSP-UHFFFAOYSA-N |
| MDL Number | MFCD28369613 |
| Molecular Formula | C9H6BrF3N2O |
| Molecular Weight | 295.0559 |
| SMILES | FC(c1cc(Br)c2c(c1)[nH]c(=O)n2C)(F)F |
| Synonyms | 1820665-33-5,
7-Bromo-1-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one,
7-BROMO-1-METHYL-5-(TRIFLUOROMETHYL)-3H-1,3-BENZODIAZOL-2-ONE,
ZINC217049239,
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| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.962g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.059g/mol |
| Monoisotopic Mass | 293.962g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 32.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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