About [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
[4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 134327896) has the molecular formula C17H21F4NO5S
and a molecular weight of 427.42 g/mol. Its IUPAC name is [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate |
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| PubChem CID | 134327896 |
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| Molecular Formula | C17H21F4NO5S |
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| Molecular Weight | 427.42 g/mol |
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| Exact Mass | 427.11 |
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| IUPAC Name | [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate |
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| SMILES | Cc1cc2c(c(F)c1OS(=O)(=O)C(F)(F)F)CCC2N(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C17H21F4NO5S/c1-9-8-11-10(13(18)14(9)27-28(24,25)17(19,20)21)6-7-12(11)22(5)15(23)26-16(2,3)4/h8,12H,6-7H2,1-5H3 |
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| InChIKey | OITKMSGKBVCVLL-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 427.42 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 134327896) is [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is Cc1cc2c(c(F)c1OS(=O)(=O)C(F)(F)F)CCC2N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is OITKMSGKBVCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO5S/c1-9-8-11-10(13(18)14(9)27-28(24,25)17(19,20)21)6-7-12(11)22(5)15(23)26-16(2,3)4/h8,12H,6-7H2,1-5H3.
What are the key properties of [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 427.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-6-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134327896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).