About 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine
4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine (PubChem CID 162219533) has the molecular formula C30H22F6N4O2
and a molecular weight of 584.52 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine.
Molecular Properties
| Compound Name | 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine |
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| PubChem CID | 162219533 |
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| Molecular Formula | C30H22F6N4O2 |
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| Molecular Weight | 584.52 g/mol |
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| Exact Mass | 584.16 |
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| IUPAC Name | 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine |
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| SMILES | N#Cc1ccc(OC(F)(F)c2ccc(Cc3ccc(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.NCN |
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| InChI | InChI=1S/C29H16F6N2O2.CH6N2/c30-26-14-20(5-11-24(26)28(32,33)38-22-7-1-18(16-36)2-8-22)13-21-6-12-25(27(31)15-21)29(34,35)39-23-9-3-19(17-37)4-10-23;2-1-3/h1-12,14-15H,13H2;1-3H2 |
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| InChIKey | ZTXWTCIOKPQDPF-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 118.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.52 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The IUPAC name of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine (CID 162219533) is 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine.
What is the SMILES notation for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The canonical SMILES for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine is N#Cc1ccc(OC(F)(F)c2ccc(Cc3ccc(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.NCN.
What is the InChIKey of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The InChIKey is ZTXWTCIOKPQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2.CH6N2/c30-26-14-20(5-11-24(26)28(32,33)38-22-7-1-18(16-36)2-8-22)13-21-6-12-25(27(31)15-21)29(34,35)39-23-9-3-19(17-37)4-10-23;2-1-3/h1-12,14-15H,13H2;1-3H2.
What are the key properties of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine has a molecular weight of 584.52 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine is sourced from PubChem (CID 162219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).