FAC
1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL
| Created: | 1999-07-08 |
| Last modified: | 2021-03-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 13 |
| Chiral Atom Count | 0 |
| Bond Count | 12 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL |
| Synonyms | HEXAFLUOROACETONE HYDRATE |
| Systematic Name (OpenEye OEToolkits) | 1,1,1,3,3,3-hexafluoropropane-2,2-diol |
| Formula | C3 H2 F6 O2 |
| Molecular Weight | 184.037 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(O)C(F)(F)F |
| SMILES | CACTVS | 3.341 | OC(O)(C(F)(F)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(F)(F)F)(C(F)(F)F)(O)O |
| Canonical SMILES | CACTVS | 3.341 | OC(O)(C(F)(F)F)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C(C(F)(F)F)(C(F)(F)F)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H |
| InChIKey | InChI | 1.03 | AKVXSYUWYXOLMY-UHFFFAOYSA-N |
Drug Info: DrugBank
| DrugBank ID | DB02922 |
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| Name | Hexafluoroacetone Hydrate |
| Groups | experimental |
| Synonyms | Hexafluoroacetone Hydrate |
| Categories |
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Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 69617 |
| ChEMBL | CHEMBL84242 |
| CCDC/CSD | QUSTIH, XEJWOZ, NOFGAT, NAMTAW |
