About 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline
4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 171073744) has the molecular formula C32H28F6N4O2
and a molecular weight of 614.59 g/mol. Its IUPAC name is 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline.
Molecular Properties
| Compound Name | 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline |
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| PubChem CID | 171073744 |
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| Molecular Formula | C32H28F6N4O2 |
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| Molecular Weight | 614.59 g/mol |
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| Exact Mass | 614.21 |
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| IUPAC Name | 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline |
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| SMILES | Nc1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)c2cc(-c4ccc(N)c(C(F)(F)F)c4)ccc2O3)cc1C(F)(F)F |
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| InChI | InChI=1S/C32H28F6N4O2/c33-31(34,35)23-15-19(1-5-25(23)39)21-3-7-29-27(17-21)42(10-9-41-11-13-43-14-12-41)28-18-22(4-8-30(28)44-29)20-2-6-26(40)24(16-20)32(36,37)38/h1-8,15-18H,9-14,39-40H2 |
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| InChIKey | GGXQUUZIENVSNO-UHFFFAOYSA-N |
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| XLogP | 7.80 |
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| TPSA | 76.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.59 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline (CID 171073744) is 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline is Nc1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)c2cc(-c4ccc(N)c(C(F)(F)F)c4)ccc2O3)cc1C(F)(F)F.
What is the InChIKey of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is GGXQUUZIENVSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c33-31(34,35)23-15-19(1-5-25(23)39)21-3-7-29-27(17-21)42(10-9-41-11-13-43-14-12-41)28-18-22(4-8-30(28)44-29)20-2-6-26(40)24(16-20)32(36,37)38/h1-8,15-18H,9-14,39-40H2.
What are the key properties of 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline?
4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 614.59 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 171073744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).