3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C27H26F7NO3 — CID 11071643

About 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 11071643) has the molecular formula C27H26F7NO3 and a molecular weight of 545.50 g/mol. Its IUPAC name is 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 11071643
• Molecular Formula: C27H26F7NO3
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.18
• IUPAC Name: 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H26F7NO3/c1-3-18-10-17(2)11-23(12-18)37-21-8-5-7-20(14-21)35(16-24(36)26(30,31)32)15-19-6-4-9-22(13-19)38-27(33,34)25(28)29/h4-14,24-25,36H,3,15-16H2,1-2H3
• InChIKey: BEKZFLGSXUYIRN-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	7.52
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 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 11071643) is 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1.

What is the InChIKey of 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is BEKZFLGSXUYIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7NO3/c1-3-18-10-17(2)11-23(12-18)37-21-8-5-7-20(14-21)35(16-24(36)26(30,31)32)15-19-6-4-9-22(13-19)38-27(33,34)25(28)29/h4-14,24-25,36H,3,15-16H2,1-2H3.

What are the key properties of 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 545.50 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-ethyl-5-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 11071643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).