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

C26H23F8NO2 — CID 59072126

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

1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 59072126) has the molecular formula C26H23F8NO2 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 59072126
• Molecular Formula: C26H23F8NO2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Cc2cccc(CF)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H23F8NO2/c27-14-19-6-1-4-17(11-19)10-18-5-2-8-21(12-18)35(16-23(36)25(30,31)32)15-20-7-3-9-22(13-20)37-26(33,34)24(28)29/h1-9,11-13,23-24,36H,10,14-16H2
• InChIKey: LJXAMEMVPVDRIP-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 59072126) is 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Cc2cccc(CF)c2)c1)C(F)(F)F.

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

The InChIKey is LJXAMEMVPVDRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F8NO2/c27-14-19-6-1-4-17(11-19)10-18-5-2-8-21(12-18)35(16-23(36)25(30,31)32)15-20-7-3-9-22(13-20)37-26(33,34)24(28)29/h1-9,11-13,23-24,36H,10,14-16H2.

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

1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 533.46 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 59072126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).