About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine (PubChem CID 10175243) has the molecular formula C34H36ClF3N2O
and a molecular weight of 581.12 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine.
Molecular Properties
| Compound Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine |
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| PubChem CID | 10175243 |
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| Molecular Formula | C34H36ClF3N2O |
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| Molecular Weight | 581.12 g/mol |
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| Exact Mass | 580.25 |
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| IUPAC Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine |
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| SMILES | CN(C)Cc1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C34H36ClF3N2O/c1-39(2)23-26-17-19-30(20-18-26)41-22-10-21-40(24-29-15-9-16-32(33(29)35)34(36,37)38)25-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-9,11-20,31H,10,21-25H2,1-2H3 |
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| InChIKey | YQHMNBCIXKTDHB-UHFFFAOYSA-N |
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| XLogP | 8.52 |
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| TPSA | 15.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.12 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine (CID 10175243) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine is CN(C)Cc1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine?
The InChIKey is YQHMNBCIXKTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N2O/c1-39(2)23-26-17-19-30(20-18-26)41-22-10-21-40(24-29-15-9-16-32(33(29)35)34(36,37)38)25-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-9,11-20,31H,10,21-25H2,1-2H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine has a molecular weight of 581.12 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-[(dimethylamino)methyl]phenoxy]-N-(2,2-diphenylethyl)propan-1-amine is sourced from PubChem (CID 10175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).