About 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (PubChem CID 87064464) has the molecular formula C22H24F6NO4P
and a molecular weight of 511.40 g/mol. Its IUPAC name is 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.
Molecular Properties
| Compound Name | 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol |
|---|
| PubChem CID | 87064464 |
|---|
| Molecular Formula | C22H24F6NO4P |
|---|
| Molecular Weight | 511.40 g/mol |
|---|
| Exact Mass | 511.13 |
|---|
| IUPAC Name | 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol |
|---|
| SMILES | NC(CO)(CCc1ccc(OCCCc2ccccc2C(F)(F)F)c(C(F)(F)F)c1)COP=O |
|---|
| InChI | InChI=1S/C22H24F6NO4P/c23-21(24,25)17-6-2-1-4-16(17)5-3-11-32-19-8-7-15(12-18(19)22(26,27)28)9-10-20(29,13-30)14-33-34-31/h1-2,4,6-8,12,30H,3,5,9-11,13-14,29H2 |
|---|
| InChIKey | MJAFGBFPGMZYOS-UHFFFAOYSA-N |
|---|
| XLogP | 5.58 |
|---|
| TPSA | 81.78 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.40 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol (CID 87064464) is 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol is NC(CO)(CCc1ccc(OCCCc2ccccc2C(F)(F)F)c(C(F)(F)F)c1)COP=O.
What is the InChIKey of 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
The InChIKey is MJAFGBFPGMZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6NO4P/c23-21(24,25)17-6-2-1-4-16(17)5-3-11-32-19-8-7-15(12-18(19)22(26,27)28)9-10-20(29,13-30)14-33-34-31/h1-2,4,6-8,12,30H,3,5,9-11,13-14,29H2.
What are the key properties of 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol?
2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol has a molecular weight of 511.40 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol is sourced from PubChem (CID 87064464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).