About tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride
tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride (PubChem CID 160515642) has the molecular formula C34H40B4F12N4O8
and a molecular weight of 903.94 g/mol. Its IUPAC name is tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride.
Molecular Properties
| Compound Name | tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride |
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| PubChem CID | 160515642 |
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| Molecular Formula | C34H40B4F12N4O8 |
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| Molecular Weight | 903.94 g/mol |
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| Exact Mass | 904.30 |
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| IUPAC Name | tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride |
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| SMILES | CC(C)(C)OC(=O)c1cc[n+](B(F)F)cc1.CC(C)OC(=O)c1cc[n+](B(F)F)cc1.CCOC(=O)c1cc[n+](B(F)F)cc1.COC(=O)c1cc[n+](B(F)F)cc1.[F-].[F-].[F-].[F-] |
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| InChI | InChI=1S/C10H13BF2NO2.C9H11BF2NO2.C8H9BF2NO2.C7H7BF2NO2.4FH/c1-10(2,3)16-9(15)8-4-6-14(7-5-8)11(12)13;1-7(2)15-9(14)8-3-5-13(6-4-8)10(11)12;1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;1-13-7(12)6-2-4-11(5-3-6)8(9)10;;;;/h4-7H,1-3H3;3-7H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;4*1H/q4*+1;;;;/p-4 |
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| InChIKey | MWAJEEZAEUNGNS-UHFFFAOYSA-J |
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| XLogP | -7.52 |
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| TPSA | 120.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 903.94 |
| LogP ≤ 5 | -7.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride?
The IUPAC name of tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride (CID 160515642) is tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride.
What is the SMILES notation for tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride?
The canonical SMILES for tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride is CC(C)(C)OC(=O)c1cc[n+](B(F)F)cc1.CC(C)OC(=O)c1cc[n+](B(F)F)cc1.CCOC(=O)c1cc[n+](B(F)F)cc1.COC(=O)c1cc[n+](B(F)F)cc1.[F-].[F-].[F-].[F-].
What is the InChIKey of tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride?
The InChIKey is MWAJEEZAEUNGNS-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H13BF2NO2.C9H11BF2NO2.C8H9BF2NO2.C7H7BF2NO2.4FH/c1-10(2,3)16-9(15)8-4-6-14(7-5-8)11(12)13;1-7(2)15-9(14)8-3-5-13(6-4-8)10(11)12;1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;1-13-7(12)6-2-4-11(5-3-6)8(9)10;;;;/h4-7H,1-3H3;3-7H,1-2H3;3-6H,2H2,1H3;2-5H,1H3;4*1H/q4*+1;;;;/p-4.
What are the key properties of tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride?
tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride has a molecular weight of 903.94 g/mol, XLogP of -7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride is sourced from PubChem (CID 160515642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).