About 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline (PubChem CID 23593057) has the molecular formula C42H34F6N2
and a molecular weight of 680.74 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline.
Molecular Properties
| Compound Name | 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline |
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| PubChem CID | 23593057 |
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| Molecular Formula | C42H34F6N2 |
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| Molecular Weight | 680.74 g/mol |
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| Exact Mass | 680.26 |
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| IUPAC Name | 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline |
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| SMILES | Cc1ccc(-c2ccc(N(c3ccc(C)cc3C)c3ccc(-c4ccc(N(C)c5ccccc5)c(C(F)(F)F)c4)cc3C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C42H34F6N2/c1-27-10-13-30(14-11-27)31-15-19-35(20-16-31)50(38-21-12-28(2)24-29(38)3)40-23-18-33(26-37(40)42(46,47)48)32-17-22-39(36(25-32)41(43,44)45)49(4)34-8-6-5-7-9-34/h5-26H,1-4H3 |
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| InChIKey | SSYIPLLECNUAGR-UHFFFAOYSA-N |
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| XLogP | 13.22 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.74 |
| LogP ≤ 5 | 13.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline (CID 23593057) is 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline is Cc1ccc(-c2ccc(N(c3ccc(C)cc3C)c3ccc(-c4ccc(N(C)c5ccccc5)c(C(F)(F)F)c4)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The InChIKey is SSYIPLLECNUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F6N2/c1-27-10-13-30(14-11-27)31-15-19-35(20-16-31)50(38-21-12-28(2)24-29(38)3)40-23-18-33(26-37(40)42(46,47)48)32-17-22-39(36(25-32)41(43,44)45)49(4)34-8-6-5-7-9-34/h5-26H,1-4H3.
What are the key properties of 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline has a molecular weight of 680.74 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-[4-(N-methylanilino)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-(4-methylphenyl)phenyl]aniline is sourced from PubChem (CID 23593057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).