About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (PubChem CID 58968682) has the molecular formula C26H25F9N2O
and a molecular weight of 552.48 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.
Molecular Properties
| Compound Name | 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine |
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| PubChem CID | 58968682 |
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| Molecular Formula | C26H25F9N2O |
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| Molecular Weight | 552.48 g/mol |
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| Exact Mass | 552.18 |
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| IUPAC Name | 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine |
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| SMILES | [C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1 |
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| InChI | InChI=1S/C26H25F9N2O/c1-36-37(14-16-10-20(25(30,31)32)13-21(11-16)26(33,34)35)15-18-12-19(24(27,28)29)8-9-22(18)23(38-2)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-15H2,2H3 |
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| InChIKey | IVWCEBHATNWBMK-UHFFFAOYSA-N |
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| XLogP | 8.85 |
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| TPSA | 16.83 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.48 |
| LogP ≤ 5 | 8.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (CID 58968682) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is [C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The InChIKey is IVWCEBHATNWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O/c1-36-37(14-16-10-20(25(30,31)32)13-21(11-16)26(33,34)35)15-18-12-19(24(27,28)29)8-9-22(18)23(38-2)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-15H2,2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine has a molecular weight of 552.48 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is sourced from PubChem (CID 58968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).