About [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate
[(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate (PubChem CID 164755707) has the molecular formula C19H9F6NO6S
and a molecular weight of 493.34 g/mol. Its IUPAC name is [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate |
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| PubChem CID | 164755707 |
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| Molecular Formula | C19H9F6NO6S |
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| Molecular Weight | 493.34 g/mol |
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| Exact Mass | 493.01 |
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| IUPAC Name | [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate |
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| SMILES | O=C(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccc(C(=O)c2ccco2)c2ccccc12 |
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| InChI | InChI=1S/C19H9F6NO6S/c20-18(21,22)17(26-32-33(29,30)19(23,24)25)16(28)13-8-7-12(10-4-1-2-5-11(10)13)15(27)14-6-3-9-31-14/h1-9H/b26-17- |
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| InChIKey | KVDOSQFXBIGARX-ONUIUJJFSA-N |
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| XLogP | 4.63 |
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| TPSA | 103.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 493.34 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate (CID 164755707) is [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate is O=C(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccc(C(=O)c2ccco2)c2ccccc12.
What is the InChIKey of [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate?
The InChIKey is KVDOSQFXBIGARX-ONUIUJJFSA-N. The full InChI is InChI=1S/C19H9F6NO6S/c20-18(21,22)17(26-32-33(29,30)19(23,24)25)16(28)13-8-7-12(10-4-1-2-5-11(10)13)15(27)14-6-3-9-31-14/h1-9H/b26-17-.
What are the key properties of [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate?
[(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate has a molecular weight of 493.34 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 164755707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).