| CAS Number | 1247829-73-7 |
| Catalog Number | AG01B6AX |
| Chemical Name | 3-Methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one |
| IUPAC Name | 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one |
| InChI | InChI=1S/C12H13F3O/c1-8(2)11(16)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3 |
| InChI Key | PKOXGFAFXRDHRX-UHFFFAOYSA-N |
| MDL Number | MFCD16807726 |
| Molecular Formula | C12H13F3O |
| Molecular Weight | 230.2262 |
| SMILES | CC(C(CC1=CC=C(C(F)(F)F)C=C1)=O)C |
| Synonyms | 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one,
1247829-73-7,
SCHEMBL10206351,
ZINC50518464,
AKOS011394338,
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.23g/mol |
| Monoisotopic Mass | 230.092g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
Lot Number