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IUPACN-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C17H18F3NO | — | pubchem |
| Molecular weight | 309.33 | g/mol | chembl |
| 309.33 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 395.1°C at 760 mmHg | — | pubchem |
| LogP (experimental) | 4.6 | — | pubchem |
| Melting point | 179 - 182 °C | — | pubchem |
| Water solubility | insoluble | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 4.44 | — | chembl |
| XLogP | 4 | — | pubchem |
| MolLogP (Crippen) | 4.435 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 2 | — | chembl |
| 5 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 6 | — | chembl |
| 6 | — | pubchem | |
| Polar surface area (TPSA) | 21.26 | Ų | chembl |
| 21.3 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.852 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.294 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 308 | — | pubchem |
| Heavy atom count | 22 | — | pubchem |
| Molar refractivity | 79.8 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 127.5 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 2 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 2 | — | rdkit |
| Heteroatoms | 5 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amina | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.