| CAS Number | 1227581-53-4 |
| Catalog Number | AG01DYJE(AGN-PC-0WCTG3) |
| Chemical Name | Methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate |
| IUPAC Name | methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate |
| InChI | InChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-3-5(9)13-6(4)8(10,11)12/h2-3H,1H3 |
| InChI Key | CLDWYJSYLHPUHV-UHFFFAOYSA-N |
| MDL Number | MFCD16611600 |
| Molecular Formula | C8H5BrF3NO2 |
| Molecular Weight | 284.0300 |
| SMILES | COC(C1=C(C(F)(F)F)N=C(Br)C=C1)=O |
| Synonyms | methyl 6-bromo-2-(trifluoromethyl)nicotinate,
1227581-53-4,
ZINC238380854,
methyl 6-bromo-2-(trifluoromethyl)pyridine-3-carboxylate,
6-BROMO-2-TRIFLUOROMETHYL-NICOTINIC ACID METHYL ESTER,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.946g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.032g/mol |
| Monoisotopic Mass | 282.946g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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