About [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium
[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium (PubChem CID 172996989) has the molecular formula C22H25F6NO4P+
and a molecular weight of 512.41 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium.
Molecular Properties
| Compound Name | [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium |
|---|
| PubChem CID | 172996989 |
|---|
| Molecular Formula | C22H25F6NO4P+ |
|---|
| Molecular Weight | 512.41 g/mol |
|---|
| Exact Mass | 512.14 |
|---|
| IUPAC Name | [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium |
|---|
| SMILES | NC(CO)(CCc1ccc(OCCCc2ccccc2C(F)(F)F)c(C(F)(F)F)c1)CO[PH+]=O |
|---|
| InChI | InChI=1S/C22H25F6NO4P/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/h1-2,4,6-8,12,30,34H,3,5,9-11,13-14,29H2/q+1 |
|---|
| InChIKey | UGGIRZIHZMMWHX-UHFFFAOYSA-N |
|---|
| XLogP | 5.31 |
|---|
| 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 | 512.41 |
| LogP ≤ 5 | 5.31 |
| 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-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium 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-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium (CID 172996989) is [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium is NC(CO)(CCc1ccc(OCCCc2ccccc2C(F)(F)F)c(C(F)(F)F)c1)CO[PH+]=O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium?
The InChIKey is UGGIRZIHZMMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO4P/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/h1-2,4,6-8,12,30,34H,3,5,9-11,13-14,29H2/q+1.
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium?
[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium has a molecular weight of 512.41 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium is sourced from PubChem (CID 172996989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).