About N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline
N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline (PubChem CID 23593070) has the molecular formula C40H30F6N2
and a molecular weight of 652.68 g/mol. Its IUPAC name is N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline.
Molecular Properties
| Compound Name | N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline |
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| PubChem CID | 23593070 |
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| Molecular Formula | C40H30F6N2 |
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| Molecular Weight | 652.68 g/mol |
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| Exact Mass | 652.23 |
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| IUPAC Name | N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline |
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| SMILES | Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C)c5ccccc5)c(C(F)(F)F)c4)cc3C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C40H30F6N2/c1-27-13-15-28(16-14-27)29-17-21-34(22-18-29)48(33-11-7-4-8-12-33)38-24-20-31(26-36(38)40(44,45)46)30-19-23-37(35(25-30)39(41,42)43)47(2)32-9-5-3-6-10-32/h3-26H,1-2H3 |
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| InChIKey | JEYAUKKEEXCGAM-UHFFFAOYSA-N |
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| XLogP | 12.60 |
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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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.68 |
| LogP ≤ 5 | 12.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline (CID 23593070) is N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline is Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C)c5ccccc5)c(C(F)(F)F)c4)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline?
The InChIKey is JEYAUKKEEXCGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F6N2/c1-27-13-15-28(16-14-27)29-17-21-34(22-18-29)48(33-11-7-4-8-12-33)38-24-20-31(26-36(38)40(44,45)46)30-19-23-37(35(25-30)39(41,42)43)47(2)32-9-5-3-6-10-32/h3-26H,1-2H3.
What are the key properties of N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline?
N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline has a molecular weight of 652.68 g/mol, XLogP of 12.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)-3-(trifluoromethyl)phenyl]-N-phenyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 23593070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).