About N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde (PubChem CID 159283738) has the molecular formula C30H37F6NO
and a molecular weight of 541.62 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde.
Molecular Properties
| Compound Name | N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde |
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| PubChem CID | 159283738 |
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| Molecular Formula | C30H37F6NO |
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| Molecular Weight | 541.62 g/mol |
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| Exact Mass | 541.28 |
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| IUPAC Name | N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde |
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| SMILES | CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1.O=CC1(c2ccc(C(F)(F)F)cc2)CCCCC1 |
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| InChI | InChI=1S/C16H22F3N.C14H15F3O/c1-20(2)12-15(10-4-3-5-11-15)13-6-8-14(9-7-13)16(17,18)19;15-14(16,17)12-6-4-11(5-7-12)13(10-18)8-2-1-3-9-13/h6-9H,3-5,10-12H2,1-2H3;4-7,10H,1-3,8-9H2 |
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| InChIKey | KZFWXIPXQBQXSX-UHFFFAOYSA-N |
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| XLogP | 8.58 |
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| TPSA | 20.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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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 | 541.62 |
| LogP ≤ 5 | 8.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde?
The IUPAC name of N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde (CID 159283738) is N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde is CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1.O=CC1(c2ccc(C(F)(F)F)cc2)CCCCC1.
What is the InChIKey of N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde?
The InChIKey is KZFWXIPXQBQXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N.C14H15F3O/c1-20(2)12-15(10-4-3-5-11-15)13-6-8-14(9-7-13)16(17,18)19;15-14(16,17)12-6-4-11(5-7-12)13(10-18)8-2-1-3-9-13/h6-9H,3-5,10-12H2,1-2H3;4-7,10H,1-3,8-9H2.
What are the key properties of N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde?
N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde has a molecular weight of 541.62 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]methanamine;1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 159283738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).