1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

C26H21F10NO4 — CID 11103994

About 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (PubChem CID 11103994) has the molecular formula C26H21F10NO4 and a molecular weight of 601.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• PubChem CID: 11103994
• Molecular Formula: C26H21F10NO4
• Molecular Weight: 601.44 g/mol
• Exact Mass: 601.13
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C26H21F10NO4/c27-23(28)25(32,33)40-21-6-1-3-17(11-21)13-37(14-22(38)24(29,30)31)18-4-2-5-20(12-18)39-15-16-7-9-19(10-8-16)41-26(34,35)36/h1-12,22-23,38H,13-15H2
• InChIKey: ZLCHFOOBFJVODQ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.44
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (CID 11103994) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The InChIKey is ZLCHFOOBFJVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F10NO4/c27-23(28)25(32,33)40-21-6-1-3-17(11-21)13-37(14-22(38)24(29,30)31)18-4-2-5-20(12-18)39-15-16-7-9-19(10-8-16)41-26(34,35)36/h1-12,22-23,38H,13-15H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol has a molecular weight of 601.44 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is sourced from PubChem (CID 11103994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).