About 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 20654217) has the molecular formula C30H24F7NO
and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| PubChem CID | 20654217 |
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| Molecular Formula | C30H24F7NO |
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| Molecular Weight | 547.51 g/mol |
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| Exact Mass | 547.17 |
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| IUPAC Name | 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| SMILES | N#Cc1ccc(OC(F)(F)c2c(F)cc(-c3ccc(C4CCC(/C=C/CCF)CC4)cc3F)cc2F)cc1F |
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| InChI | InChI=1S/C30H24F7NO/c31-12-2-1-3-18-4-6-19(7-5-18)20-9-11-24(26(33)13-20)22-14-27(34)29(28(35)15-22)30(36,37)39-23-10-8-21(17-38)25(32)16-23/h1,3,8-11,13-16,18-19H,2,4-7,12H2/b3-1+ |
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| InChIKey | IJXNUGQIETUTAD-HNQUOIGGSA-N |
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| XLogP | 9.10 |
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| TPSA | 33.02 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.51 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 20654217) is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is N#Cc1ccc(OC(F)(F)c2c(F)cc(-c3ccc(C4CCC(/C=C/CCF)CC4)cc3F)cc2F)cc1F.
What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is IJXNUGQIETUTAD-HNQUOIGGSA-N. The full InChI is InChI=1S/C30H24F7NO/c31-12-2-1-3-18-4-6-19(7-5-18)20-9-11-24(26(33)13-20)22-14-27(34)29(28(35)15-22)30(36,37)39-23-10-8-21(17-38)25(32)16-23/h1,3,8-11,13-16,18-19H,2,4-7,12H2/b3-1+.
What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 547.51 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 20654217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).