A1JC8
Summary
| Name: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
| Formula: | C17 H11 F3 O3 |
| Formal charge: | 0 |
| Formula weight: | 320.263 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H11F3O3/c18-17(19,20)13-3-1-2-12(9-13)14(21)6-4-11-5-7-15-16(8-11)23-10-22-15/h1-10,22H/b6-4+ |
| InChIKey | InChI | 1.06 | FQIMIDFHNGYPLI-GQCTYLIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccc3[oH]coc3c2 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc3[oH]coc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc3c(c2)OC=[OH]3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc3c(c2)OC=[OH]3 |
