| CAS Number | 1223003-51-7 |
| Catalog Number | AG009YZS |
| Chemical Name | 1-{4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one |
| IUPAC Name | 1-[4-[4-amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one |
| InChI | InChI=1S/C14H18F3N3O/c1-2-13(21)20-7-5-19(6-8-20)12-4-3-10(18)9-11(12)14(15,16)17/h3-4,9H,2,5-8,18H2,1H3 |
| InChI Key | PUJMAWRAZNQJRQ-UHFFFAOYSA-N |
| MDL Number | MFCD31652814 |
| Molecular Formula | C14H18F3N3O |
| Molecular Weight | 301.3074 |
| SMILES | CCC(=O)N1CCN(CC1)c1ccc(N)cc1C(F)(F)F |
| Synonyms | 1-(4-(4-amino-2-(trifluoromethyl)phenyl)piperazin-1-yl)propan-1-one,
1223003-51-7,
SCHEMBL1368365,
PUJMAWRAZNQJRQ-UHFFFAOYSA-N,
CS-0059801,
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| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.14g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.313g/mol |
| Monoisotopic Mass | 301.14g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 49.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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