About 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine (PubChem CID 122698648) has the molecular formula C45H41F2N3
and a molecular weight of 661.84 g/mol. Its IUPAC name is 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine.
Molecular Properties
| Compound Name | 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine |
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| PubChem CID | 122698648 |
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| Molecular Formula | C45H41F2N3 |
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| Molecular Weight | 661.84 g/mol |
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| Exact Mass | 661.33 |
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| IUPAC Name | 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine |
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| SMILES | CN1CCN(c2ccc(/C=C/c3ccccc3F)cc2)CC1.Fc1ccccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C26H20FN.C19H21FN2/c27-26-14-8-7-9-22(26)18-15-21-16-19-25(20-17-21)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24;1-21-12-14-22(15-13-21)18-10-7-16(8-11-18)6-9-17-4-2-3-5-19(17)20/h1-20H;2-11H,12-15H2,1H3/b18-15+;9-6+ |
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| InChIKey | HZFPEJGFHZCZAU-AAZNPCDYSA-N |
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| XLogP | 11.21 |
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| TPSA | 9.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.84 |
| LogP ≤ 5 | 11.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine (CID 122698648) is 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(/C=C/c3ccccc3F)cc2)CC1.Fc1ccccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The InChIKey is HZFPEJGFHZCZAU-AAZNPCDYSA-N. The full InChI is InChI=1S/C26H20FN.C19H21FN2/c27-26-14-8-7-9-22(26)18-15-21-16-19-25(20-17-21)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24;1-21-12-14-22(15-13-21)18-10-7-16(8-11-18)6-9-17-4-2-3-5-19(17)20/h1-20H;2-11H,12-15H2,1H3/b18-15+;9-6+.
What are the key properties of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine has a molecular weight of 661.84 g/mol, XLogP of 11.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 122698648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).