3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol

C26H25F7N2O3 — CID 142665640

About 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol

3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol (PubChem CID 142665640) has the molecular formula C26H25F7N2O3 and a molecular weight of 546.48 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol.

Molecular Properties

• Compound Name: 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
• PubChem CID: 142665640
• Molecular Formula: C26H25F7N2O3
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.18
• IUPAC Name: 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
• SMILES: CN(C)c1cccc(Oc2cccc(CC(O)(NCc3cccc(OC(F)(F)C(F)F)c3)C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H25F7N2O3/c1-35(2)19-8-5-10-21(14-19)37-20-9-3-6-17(12-20)15-24(36,26(31,32)33)34-16-18-7-4-11-22(13-18)38-25(29,30)23(27)28/h3-14,23,34,36H,15-16H2,1-2H3
• InChIKey: CUMFAHMONPMDQM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?

The IUPAC name of 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol (CID 142665640) is 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol.

What is the SMILES notation for 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?

The canonical SMILES for 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol is CN(C)c1cccc(Oc2cccc(CC(O)(NCc3cccc(OC(F)(F)C(F)F)c3)C(F)(F)F)c2)c1.

What is the InChIKey of 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?

The InChIKey is CUMFAHMONPMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7N2O3/c1-35(2)19-8-5-10-21(14-19)37-20-9-3-6-17(12-20)15-24(36,26(31,32)33)34-16-18-7-4-11-22(13-18)38-25(29,30)23(27)28/h3-14,23,34,36H,15-16H2,1-2H3.

What are the key properties of 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol?

3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol has a molecular weight of 546.48 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(dimethylamino)phenoxy]phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 142665640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).