About 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 20654218) has the molecular formula C30H31F6NO
and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| PubChem CID | 20654218 |
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| Molecular Formula | C30H31F6NO |
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| Molecular Weight | 535.57 g/mol |
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| Exact Mass | 535.23 |
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| IUPAC Name | 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile |
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| SMILES | N#Cc1ccc(OC(F)(F)c2c(F)cc(C3CCC(C4CCC(/C=C/CCF)CC4)CC3)cc2F)cc1F |
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| InChI | InChI=1S/C30H31F6NO/c31-14-2-1-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)24-15-27(33)29(28(34)16-24)30(35,36)38-25-13-12-23(18-37)26(32)17-25/h1,3,12-13,15-17,19-22H,2,4-11,14H2/b3-1+ |
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| InChIKey | CCOUEJPYRKHUKR-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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.57 |
| 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-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 20654218) is 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is N#Cc1ccc(OC(F)(F)c2c(F)cc(C3CCC(C4CCC(/C=C/CCF)CC4)CC3)cc2F)cc1F.
What is the InChIKey of 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is CCOUEJPYRKHUKR-HNQUOIGGSA-N. The full InChI is InChI=1S/C30H31F6NO/c31-14-2-1-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)24-15-27(33)29(28(34)16-24)30(35,36)38-25-13-12-23(18-37)26(32)17-25/h1,3,12-13,15-17,19-22H,2,4-11,14H2/b3-1+.
What are the key properties of 4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 535.57 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-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 20654218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).