| CAS Number | 1257664-90-6 |
| Catalog Number | AG000OOJ(AGN-PC-0WA3PG) |
| Chemical Name | 1-(4-Bromo-3-Trifluoromethylphenyl)Piperidin-2-One |
| IUPAC Name | 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-one |
| InChI | InChI=1S/C12H11BrF3NO/c13-10-5-4-8(7-9(10)12(14,15)16)17-6-2-1-3-11(17)18/h4-5,7H,1-3,6H2 |
| InChI Key | LTVWQJQBGMWUKJ-UHFFFAOYSA-N |
| MDL Number | MFCD04037069 |
| Molecular Formula | C12H11BrF3NO |
| Molecular Weight | 322.1210 |
| SMILES | BrC1=CC=C(C=C1C(F)(F)F)N1CCCCC1=O |
| Synonyms | 1257664-90-6,
1-(4-Bromo-3-(trifluoromethyl)phenyl)piperidin-2-one,
1-(4-Bromo-3-trifluoromethylphenyl)piperidin-2-one,
1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-one,
ACMC-209b06,
CTK4B4773,
DTXSID80682020,
ZINC2524344,
ANW-18532,
MFCD04037069,
AKOS015835298,
AJ-37284,
AX8229640,
TR-035497,
ST24021089,
Z8980,
B-2790,
I14-24624,
2-Piperidinone, 1-[4-bromo-3-(trifluoromethyl)phenyl]-,
C12H11BrF3NO,
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| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.998g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.125g/mol |
| Monoisotopic Mass | 320.998g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 20.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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