| CAS Number | 1539318-36-9 |
| Catalog Number | AG01C3T7(AGN-PC-0WP22J) |
| Chemical Name | DFHBI 1T |
| IUPAC Name | (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-one |
| InChI | InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4- |
| InChI Key | AWYCLBWNRONMQC-WMZJFQQLSA-N |
| MDL Number | MFCD29081187 |
| Molecular Formula | C13H9F5N2O2 |
| Molecular Weight | 320.2148 |
| SMILES | FC=1C=C(\C=C/2\C(N(C(=N2)C)CC(F)(F)F)=O)C=C(C1O)F |
| Synonyms | DFHBI 1T,
1539318-36-9,
SCHEMBL16714224,
ZINC98208365,
AKOS027470226,
(5Z)-5-[(3,5-Difluoro-4-hydroxyphenyl)methylene]-3,5-dihydro-2-methyl-3-(2,2,2-trifluoroethyl)-4H-imidazol-4-one,
4-[(Z)-3,5-Difluoro-4-hydroxybenzylidene]-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-5(4H)-one,
(5z)-5-(3,5-Difluoro-4-Hydroxybenzylidene)-2-Methyl-3-(2,2,2-Trifluoroethyl)-3,5-Dihydro-4h-Imidazol-4-One,
|
| Complexity | 505 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 320.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 320.219g/mol |
| Monoisotopic Mass | 320.058g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
Lot Number