About acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine
acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine (PubChem CID 166483041) has the molecular formula C26H40ClF3N2O4
and a molecular weight of 537.06 g/mol. Its IUPAC name is acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine.
Molecular Properties
| Compound Name | acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine |
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| PubChem CID | 166483041 |
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| Molecular Formula | C26H40ClF3N2O4 |
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| Molecular Weight | 537.06 g/mol |
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| Exact Mass | 536.26 |
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| IUPAC Name | acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine |
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| SMILES | CC=O.CCCC(CCC(C)CC)c1cc(NCCOC)on1.Cc1ccc(OC(F)(F)F)c(Cl)c1 |
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| InChI | InChI=1S/C16H30N2O2.C8H6ClF3O.C2H4O/c1-5-7-14(9-8-13(3)6-2)15-12-16(20-18-15)17-10-11-19-4;1-5-2-3-7(6(9)4-5)13-8(10,11)12;1-2-3/h12-14,17H,5-11H2,1-4H3;2-4H,1H3;2H,1H3 |
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| InChIKey | SULBMZHWIBTENB-UHFFFAOYSA-N |
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| XLogP | 8.20 |
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| TPSA | 73.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.06 |
| LogP ≤ 5 | 8.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine?
The IUPAC name of acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine (CID 166483041) is acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine?
The canonical SMILES for acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine is CC=O.CCCC(CCC(C)CC)c1cc(NCCOC)on1.Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine?
The InChIKey is SULBMZHWIBTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C8H6ClF3O.C2H4O/c1-5-7-14(9-8-13(3)6-2)15-12-16(20-18-15)17-10-11-19-4;1-5-2-3-7(6(9)4-5)13-8(10,11)12;1-2-3/h12-14,17H,5-11H2,1-4H3;2-4H,1H3;2H,1H3.
What are the key properties of acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine?
acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine has a molecular weight of 537.06 g/mol, XLogP of 8.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;N-(2-methoxyethyl)-3-(7-methylnonan-4-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 166483041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).