About (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (PubChem CID 135959016) has the molecular formula C18H11F6IN2O2
and a molecular weight of 528.19 g/mol. Its IUPAC name is (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.
Molecular Properties
| Compound Name | (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine |
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| PubChem CID | 135959016 |
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| Molecular Formula | C18H11F6IN2O2 |
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| Molecular Weight | 528.19 g/mol |
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| Exact Mass | 527.98 |
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| IUPAC Name | (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine |
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| SMILES | O/N=C/c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1I |
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| InChI | InChI=1S/C18H11F6IN2O2/c19-17(20,21)13-3-1-2-12(7-13)16(18(22,23)24)8-15(27-29-16)10-4-5-11(9-26-28)14(25)6-10/h1-7,9,28H,8H2/b26-9+ |
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| InChIKey | DENAYGWWDPTGHX-JQAMDZJQSA-N |
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| XLogP | 5.70 |
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| TPSA | 54.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.19 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (CID 135959016) is (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is O/N=C/c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1I.
What is the InChIKey of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is DENAYGWWDPTGHX-JQAMDZJQSA-N. The full InChI is InChI=1S/C18H11F6IN2O2/c19-17(20,21)13-3-1-2-12(7-13)16(18(22,23)24)8-15(27-29-16)10-4-5-11(9-26-28)14(25)6-10/h1-7,9,28H,8H2/b26-9+.
What are the key properties of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 528.19 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 135959016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).