About fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene
fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene (PubChem CID 143472298) has the molecular formula C28H26F8
and a molecular weight of 514.50 g/mol. Its IUPAC name is fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene.
Molecular Properties
| Compound Name | fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene |
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| PubChem CID | 143472298 |
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| Molecular Formula | C28H26F8 |
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| Molecular Weight | 514.50 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene |
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| SMILES | C=C(C)C.C=CF.Fc1ccc([C@H](Cc2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C22H15F7.C4H8.C2H3F/c23-19-8-6-15(7-9-19)20(10-14-4-2-1-3-5-14)16-11-17(21(24,25)26)13-18(12-16)22(27,28)29;1-4(2)3;1-2-3/h1-9,11-13,20H,10H2;1H2,2-3H3;2H,1H2/t20-;;/m0../s1 |
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| InChIKey | BURACFSEYZOMQV-FJSYBICCSA-N |
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| XLogP | 9.92 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.50 |
| LogP ≤ 5 | 9.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene?
The IUPAC name of fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene (CID 143472298) is fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene.
What is the SMILES notation for fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene?
The canonical SMILES for fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene is C=C(C)C.C=CF.Fc1ccc([C@H](Cc2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene?
The InChIKey is BURACFSEYZOMQV-FJSYBICCSA-N. The full InChI is InChI=1S/C22H15F7.C4H8.C2H3F/c23-19-8-6-15(7-9-19)20(10-14-4-2-1-3-5-14)16-11-17(21(24,25)26)13-18(12-16)22(27,28)29;1-4(2)3;1-2-3/h1-9,11-13,20H,10H2;1H2,2-3H3;2H,1H2/t20-;;/m0../s1.
What are the key properties of fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene?
fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene has a molecular weight of 514.50 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene is sourced from PubChem (CID 143472298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).