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

C26H21F10NO2 — CID 23378761

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

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 23378761) has the molecular formula C26H21F10NO2 and a molecular weight of 569.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 23378761
• Molecular Formula: C26H21F10NO2
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Cc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H21F10NO2/c27-23(28)26(35,36)39-21-9-3-6-18(13-21)14-37(15-22(38)25(32,33)34)20-8-2-5-17(12-20)10-16-4-1-7-19(11-16)24(29,30)31/h1-9,11-13,22-23,38H,10,14-15H2
• InChIKey: LCMRHRYMNWEBEL-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	7.46
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-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (CID 23378761) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

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

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

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

The InChIKey is LCMRHRYMNWEBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F10NO2/c27-23(28)26(35,36)39-21-9-3-6-18(13-21)14-37(15-22(38)25(32,33)34)20-8-2-5-17(12-20)10-16-4-1-7-19(11-16)24(29,30)31/h1-9,11-13,22-23,38H,10,14-15H2.

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

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 569.44 g/mol, XLogP of 7.46, 10 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-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 23378761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).