WLR
Summary
| Name: | (1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid |
| Formula: | C15 H17 F3 O3 |
| Formal charge: | 0 |
| Formula weight: | 302.289 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R})-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(OCC2CCCCC2C(=O)O)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H17F3O3/c16-15(17,18)11-5-3-6-12(8-11)21-9-10-4-1-2-7-13(10)14(19)20/h3,5-6,8,10,13H,1-2,4,7,9H2,(H,19,20)/t10-,13-/m0/s1 |
| InChIKey | InChI | 1.06 | YNPDPYFNICZYBQ-GWCFXTLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CCCC[C@H]1COc2cccc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCC[CH]1COc2cccc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OCC2CCCCC2C(=O)O)C(F)(F)F |
