About 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile
3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile (PubChem CID 157314011) has the molecular formula C107H57F7N10O3
and a molecular weight of 1663.69 g/mol. Its IUPAC name is 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile |
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| PubChem CID | 157314011 |
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| Molecular Formula | C107H57F7N10O3 |
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| Molecular Weight | 1663.69 g/mol |
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| Exact Mass | 1662.45 |
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| IUPAC Name | 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile |
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| SMILES | Cc1cccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)c1.Fc1cc(C#Cc2ccccc2)cc(Oc2cccnc2)c1.N#Cc1cc(F)cc(C#Cc2cc(F)cc(C#N)c2)c1.N#Cc1cc(F)cc(C#Cc2ccccc2C#N)c1.N#Cc1ccc(C#Cc2cc(F)cc(C#N)c2)cc1.N#Cc1cccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)c1 |
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| InChI | InChI=1S/C20H11FN2O.C20H14FNO.C19H12FNO.C16H6F2N2.2C16H7FN2/c21-18-10-16(7-6-15-3-1-4-17(9-15)13-22)11-20(12-18)24-19-5-2-8-23-14-19;1-15-4-2-5-16(10-15)7-8-17-11-18(21)13-20(12-17)23-19-6-3-9-22-14-19;20-17-11-16(9-8-15-5-2-1-3-6-15)12-19(13-17)22-18-7-4-10-21-14-18;17-15-5-11(3-13(7-15)9-19)1-2-12-4-14(10-20)8-16(18)6-12;17-16-8-14(7-15(9-16)11-19)6-3-12-1-4-13(10-18)5-2-12;17-16-8-12(7-13(9-16)10-18)5-6-14-3-1-2-4-15(14)11-19/h1-5,8-12,14H;2-6,9-14H,1H3;1-7,10-14H;3-8H;1-2,4-5,7-9H;1-4,7-9H |
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| InChIKey | BDJJDWNWZGFVCJ-UHFFFAOYSA-N |
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| XLogP | 22.46 |
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| TPSA | 232.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 127 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1663.69 |
| LogP ≤ 5 | 22.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile (CID 157314011) is 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile is Cc1cccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)c1.Fc1cc(C#Cc2ccccc2)cc(Oc2cccnc2)c1.N#Cc1cc(F)cc(C#Cc2cc(F)cc(C#N)c2)c1.N#Cc1cc(F)cc(C#Cc2ccccc2C#N)c1.N#Cc1ccc(C#Cc2cc(F)cc(C#N)c2)cc1.N#Cc1cccc(C#Cc2cc(F)cc(Oc3cccnc3)c2)c1.
What is the InChIKey of 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile?
The InChIKey is BDJJDWNWZGFVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O.C20H14FNO.C19H12FNO.C16H6F2N2.2C16H7FN2/c21-18-10-16(7-6-15-3-1-4-17(9-15)13-22)11-20(12-18)24-19-5-2-8-23-14-19;1-15-4-2-5-16(10-15)7-8-17-11-18(21)13-20(12-17)23-19-6-3-9-22-14-19;20-17-11-16(9-8-15-5-2-1-3-6-15)12-19(13-17)22-18-7-4-10-21-14-18;17-15-5-11(3-13(7-15)9-19)1-2-12-4-14(10-20)8-16(18)6-12;17-16-8-14(7-15(9-16)11-19)6-3-12-1-4-13(10-18)5-2-12;17-16-8-12(7-13(9-16)10-18)5-6-14-3-1-2-4-15(14)11-19/h1-5,8-12,14H;2-6,9-14H,1H3;1-7,10-14H;3-8H;1-2,4-5,7-9H;1-4,7-9H.
What are the key properties of 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile?
3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile has a molecular weight of 1663.69 g/mol, XLogP of 22.46, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(2-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[2-(4-cyanophenyl)ethynyl]-5-fluorobenzonitrile;3-[3-fluoro-5-[2-(3-methylphenyl)ethynyl]phenoxy]pyridine;3-[3-fluoro-5-(2-phenylethynyl)phenoxy]pyridine;3-[2-(3-fluoro-5-pyridin-3-yloxyphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 157314011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).