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

C26H24F7NO3 — CID 89357744

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

1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 89357744) has the molecular formula C26H24F7NO3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 89357744
• Molecular Formula: C26H24F7NO3
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: Cc1cccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H24F7NO3/c1-17-5-2-7-19(11-17)16-36-21-9-4-8-20(13-21)34(15-23(35)25(29,30)31)14-18-6-3-10-22(12-18)37-26(32,33)24(27)28/h2-13,23-24,35H,14-16H2,1H3
• InChIKey: YMIBWVCKGMNVPT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	6.74
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-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 89357744) is 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-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-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is Cc1cccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1.

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

The InChIKey is YMIBWVCKGMNVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO3/c1-17-5-2-7-19(11-17)16-36-21-9-4-8-20(13-21)34(15-23(35)25(29,30)31)14-18-6-3-10-22(12-18)37-26(32,33)24(27)28/h2-13,23-24,35H,14-16H2,1H3.

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

1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 531.47 g/mol, XLogP of 6.74, 11 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-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 89357744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).