MQF
5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
Created: | 2023-05-05 |
Last modified: | 2023-06-14 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 40 |
Chiral Atom Count | 0 |
Bond Count | 41 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
Systematic Name (OpenEye OEToolkits) | 5-cyclohexyl-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carboxylic acid |
Formula | C15 H15 F6 N O3 |
Molecular Weight | 371.275 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)C1CCCCC1 |
SMILES | CACTVS | 3.385 | OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(F)F)C2CCCCC2 |
Canonical SMILES | CACTVS | 3.385 | OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(F)F)C2CCCCC2 |
InChI | InChI | 1.06 | InChI=1S/C15H15F6NO3/c16-14(17,18)7-25-12-9(8-4-2-1-3-5-8)6-10(13(23)24)11(22-12)15(19,20)21/h6,8H,1-5,7H2,(H,23,24) |
InChIKey | InChI | 1.06 | VMXXXSZHNFUKFZ-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 168300845 |