| CAS Number | 263890-70-6 |
| Catalog Number | AG00BGLC(AGN-PC-0WGD15) |
| Chemical Name | GR148672X |
| IUPAC Name | 1,1,1-trifluoro-4-hydroxy-3-[(3-methylphenyl)diazenyl]-4-thiophen-2-ylbut-3-en-2-one |
| InChI | InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,21H,1H3 |
| InChI Key | OETQEFUTOKYBSL-UHFFFAOYSA-N |
| MDL Number | MFCD00096392 |
| Molecular Formula | C15H11F3N2O2S |
| Molecular Weight | 340.3202 |
| SMILES | O=C(C1=CC=CS1)/C(C(C(F)(F)F)=O)=N/NC2=CC=CC(C)=C2 |
| Synonyms | GR148672X,
263890-70-6,
Bio9G2,
GTPL6701,
(2E)-4,4,4-trifluoro-2-[(3-methylphenyl)hydrazinylidene]-1-thiophen-2-ylbutane-1,3-dione,
BCP16641,
ZINC2141756,
GR-148672X,
|
| Complexity | 505 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.32g/mol |
| Monoisotopic Mass | 340.049g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 90.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number