2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol

C22H24F6NO4P — CID 87064464

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'}

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).