About 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene
1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene (PubChem CID 134377847) has the molecular formula C33H27F5
and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene.
Molecular Properties
| Compound Name | 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene |
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| PubChem CID | 134377847 |
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| Molecular Formula | C33H27F5 |
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| Molecular Weight | 518.57 g/mol |
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| Exact Mass | 518.20 |
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| IUPAC Name | 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene |
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| SMILES | CCCc1cc(C(F)(F)F)c(F)cc1C#Cc1ccc(CCc2ccc(-c3ccc(C)cc3F)cc2)cc1 |
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| InChI | InChI=1S/C33H27F5/c1-3-4-27-20-30(33(36,37)38)32(35)21-28(27)17-14-24-9-6-23(7-10-24)8-11-25-12-15-26(16-13-25)29-18-5-22(2)19-31(29)34/h5-7,9-10,12-13,15-16,18-21H,3-4,8,11H2,1-2H3 |
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| InChIKey | YVQYHXOJYCPHBS-UHFFFAOYSA-N |
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| XLogP | 9.10 |
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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 | 6 |
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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 | 518.57 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene (CID 134377847) is 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene is CCCc1cc(C(F)(F)F)c(F)cc1C#Cc1ccc(CCc2ccc(-c3ccc(C)cc3F)cc2)cc1.
What is the InChIKey of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The InChIKey is YVQYHXOJYCPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5/c1-3-4-27-20-30(33(36,37)38)32(35)21-28(27)17-14-24-9-6-23(7-10-24)8-11-25-12-15-26(16-13-25)29-18-5-22(2)19-31(29)34/h5-7,9-10,12-13,15-16,18-21H,3-4,8,11H2,1-2H3.
What are the key properties of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene has a molecular weight of 518.57 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 134377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).