About [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane
[1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane (PubChem CID 166651524) has the molecular formula C21H33F2N2P
and a molecular weight of 382.48 g/mol. Its IUPAC name is [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane.
Molecular Properties
| Compound Name | [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane |
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| PubChem CID | 166651524 |
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| Molecular Formula | C21H33F2N2P |
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| Molecular Weight | 382.48 g/mol |
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| Exact Mass | 382.23 |
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| IUPAC Name | [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane |
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| SMILES | C=C(C)C1=C(P)C(C(C)C)N(C)N(C/C(=C/CCC(C)F)C(=C)F)C1=C |
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| InChI | InChI=1S/C21H33F2N2P/c1-13(2)19-17(7)25(24(8)20(14(3)4)21(19)26)12-18(16(6)23)11-9-10-15(5)22/h11,14-15,20H,1,6-7,9-10,12,26H2,2-5,8H3/b18-11- |
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| InChIKey | HWZNHBWHHOQCCI-WQRHYEAKSA-N |
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| XLogP | 5.94 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 382.48 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane?
The IUPAC name of [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane (CID 166651524) is [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane.
What is the SMILES notation for [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane?
The canonical SMILES for [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane is C=C(C)C1=C(P)C(C(C)C)N(C)N(C/C(=C/CCC(C)F)C(=C)F)C1=C.
What is the InChIKey of [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane?
The InChIKey is HWZNHBWHHOQCCI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H33F2N2P/c1-13(2)19-17(7)25(24(8)20(14(3)4)21(19)26)12-18(16(6)23)11-9-10-15(5)22/h11,14-15,20H,1,6-7,9-10,12,26H2,2-5,8H3/b18-11-.
What are the key properties of [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane?
[1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane has a molecular weight of 382.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-6-fluoro-2-(1-fluoroethenyl)hept-2-enyl]-2-methyl-6-methylidene-3-propan-2-yl-5-prop-1-en-2-yl-3H-pyridazin-4-yl]phosphane is sourced from PubChem (CID 166651524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).