| CAS Number | 400083-32-1 |
| Catalog Number | AG00IQI4(AGN-PC-0WAUDU) |
| Chemical Name | Methyl 5-bromo-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylate |
| IUPAC Name | methyl 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate |
| InChI | InChI=1S/C15H11BrF3NO3/c1-23-14(22)12-6-11(16)8-20(13(12)21)7-9-3-2-4-10(5-9)15(17,18)19/h2-6,8H,7H2,1H3 |
| InChI Key | ZQDWNFKKYBJGLK-UHFFFAOYSA-N |
| MDL Number | MFCD01936302 |
| Molecular Formula | C15H11BrF3NO3 |
| Molecular Weight | 390.1519 |
| SMILES | [Br]C1(=CN(C(=O)C(=C1)C(=O)OC)CC2(=CC(=CC=C2)C(F)(F)F)) |
| Synonyms | 400083-32-1,
methyl 5-bromo-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylate,
Methyl 5-bromo-2-oxo-1-(3-(trifluoromethyl)benzyl)-1,2-dihydropyridine-3-carboxylate,
methyl 5-bromo-2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylate,
AC1LRWIB,
KS-00001XE1,
ZINC1391303,
MFCD01936302,
AKOS005092492,
5F-365S,
MCULE-7505768407,
methyl 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate,
ZINC01391303,
CID1478628,
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| Complexity | 557 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 388.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 390.156g/mol |
| Monoisotopic Mass | 388.987g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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