About tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826557) has the molecular formula C24H34F6O2
and a molecular weight of 468.52 g/mol. Its IUPAC name is tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate |
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| PubChem CID | 20826557 |
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| Molecular Formula | C24H34F6O2 |
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| Molecular Weight | 468.52 g/mol |
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| Exact Mass | 468.25 |
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| IUPAC Name | tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate |
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| SMILES | CC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2 |
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| InChI | InChI=1S/C24H34F6O2/c1-12-13(2)17-8-15(12)10-21(17,23(25,26)27)11-16-6-14-7-18(16)22(9-14,24(28,29)30)19(31)32-20(3,4)5/h12-18H,6-11H2,1-5H3 |
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| InChIKey | UQVMYSNSOFDXMD-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.52 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Analyze tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826557) is tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UQVMYSNSOFDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O2/c1-12-13(2)17-8-15(12)10-21(17,23(25,26)27)11-16-6-14-7-18(16)22(9-14,24(28,29)30)19(31)32-20(3,4)5/h12-18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).