1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

C26H20F11NO3 — CID 10167660

About 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (PubChem CID 10167660) has the molecular formula C26H20F11NO3 and a molecular weight of 603.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• PubChem CID: 10167660
• Molecular Formula: C26H20F11NO3
• Molecular Weight: 603.43 g/mol
• Exact Mass: 603.13
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H20F11NO3/c27-23(28,25(32,33)34)18-6-1-4-16(10-18)13-38(14-22(39)24(29,30)31)19-7-3-8-20(12-19)40-15-17-5-2-9-21(11-17)41-26(35,36)37/h1-12,22,39H,13-15H2
• InChIKey: JXIJYGKAJOIFQA-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.43
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (CID 10167660) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The InChIKey is JXIJYGKAJOIFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F11NO3/c27-23(28,25(32,33)34)18-6-1-4-16(10-18)13-38(14-22(39)24(29,30)31)19-7-3-8-20(12-19)40-15-17-5-2-9-21(11-17)41-26(35,36)37/h1-12,22,39H,13-15H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol has a molecular weight of 603.43 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is sourced from PubChem (CID 10167660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).