About (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine
(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine (PubChem CID 118189812) has the molecular formula C20H14ClF9N2O
and a molecular weight of 504.78 g/mol. Its IUPAC name is (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine.
Molecular Properties
| Compound Name | (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine |
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| PubChem CID | 118189812 |
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| Molecular Formula | C20H14ClF9N2O |
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| Molecular Weight | 504.78 g/mol |
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| Exact Mass | 504.07 |
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| IUPAC Name | (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine |
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| SMILES | O/N=C/C(CC/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)ncc1Cl |
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| InChI | InChI=1S/C20H14ClF9N2O/c21-16-10-31-17(20(28,29)30)8-15(16)12(9-32-33)4-2-1-3-11-5-13(18(22,23)24)7-14(6-11)19(25,26)27/h1,3,5-10,12,33H,2,4H2/b3-1-,32-9+ |
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| InChIKey | FHEGQGKBIROJDE-QEHWOKFSSA-N |
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| XLogP | 7.83 |
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| TPSA | 45.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.78 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine (CID 118189812) is (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine is O/N=C/C(CC/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)ncc1Cl.
What is the InChIKey of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The InChIKey is FHEGQGKBIROJDE-QEHWOKFSSA-N. The full InChI is InChI=1S/C20H14ClF9N2O/c21-16-10-31-17(20(28,29)30)8-15(16)12(9-32-33)4-2-1-3-11-5-13(18(22,23)24)7-14(6-11)19(25,26)27/h1,3,5-10,12,33H,2,4H2/b3-1-,32-9+.
What are the key properties of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine has a molecular weight of 504.78 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine is sourced from PubChem (CID 118189812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).