2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol

C32H27F8NO2 — CID 22564246

About 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol

2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 22564246) has the molecular formula C32H27F8NO2 and a molecular weight of 609.56 g/mol. Its IUPAC name is 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 22564246
• Molecular Formula: C32H27F8NO2
• Molecular Weight: 609.56 g/mol
• Exact Mass: 609.19
• IUPAC Name: 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol
• SMILES: CCc1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)C(CO)c3ccccc3C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H27F8NO2/c1-2-21-8-6-12-25(17-21)43-26-13-7-11-24(18-26)41(29(20-42)27-14-3-4-15-28(27)31(35,36)37)19-22-9-5-10-23(16-22)30(33,34)32(38,39)40/h3-18,29,42H,2,19-20H2,1H3
• InChIKey: CPXRCFGZADBRAS-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	9.45
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 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol (CID 22564246) is 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol is CCc1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)C(CO)c3ccccc3C(F)(F)F)c2)c1.

What is the InChIKey of 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol?

The InChIKey is CPXRCFGZADBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F8NO2/c1-2-21-8-6-12-25(17-21)43-26-13-7-11-24(18-26)41(29(20-42)27-14-3-4-15-28(27)31(35,36)37)19-22-9-5-10-23(16-22)30(33,34)32(38,39)40/h3-18,29,42H,2,19-20H2,1H3.

What are the key properties of 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol?

2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 609.56 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 22564246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).