2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol

C32H25F10NO3 — CID 22564277

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

2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 22564277) has the molecular formula C32H25F10NO3 and a molecular weight of 661.54 g/mol. Its IUPAC name is 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 22564277
• Molecular Formula: C32H25F10NO3
• Molecular Weight: 661.54 g/mol
• Exact Mass: 661.17
• IUPAC Name: 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol
• SMILES: OCC(c1ccccc1C(F)(F)F)N(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H25F10NO3/c33-29(34)32(41,42)46-25-11-4-6-20(15-25)17-43(28(18-44)26-12-1-2-13-27(26)31(38,39)40)23-9-5-10-24(16-23)45-19-21-7-3-8-22(14-21)30(35,36)37/h1-16,28-29,44H,17-19H2
• InChIKey: KMIVOLPNQRRIKN-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.54
LogP ≤ 5	9.28
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 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol (CID 22564277) is 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol.

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

The canonical SMILES for 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol is OCC(c1ccccc1C(F)(F)F)N(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is KMIVOLPNQRRIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F10NO3/c33-29(34)32(41,42)46-25-11-4-6-20(15-25)17-43(28(18-44)26-12-1-2-13-27(26)31(38,39)40)23-9-5-10-24(16-23)45-19-21-7-3-8-22(14-21)30(35,36)37/h1-16,28-29,44H,17-19H2.

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

2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 661.54 g/mol, XLogP of 9.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-2-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 22564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).