1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol

C26H17F14NO4 — CID 10283314

About 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol (PubChem CID 10283314) has the molecular formula C26H17F14NO4 and a molecular weight of 673.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
• PubChem CID: 10283314
• Molecular Formula: C26H17F14NO4
• Molecular Weight: 673.40 g/mol
• Exact Mass: 673.09
• IUPAC Name: 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
• SMILES: OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H17F14NO4/c27-21(28)24(34,35)44-18-8-3-7-17(12-18)43-16-6-2-5-15(11-16)41(13-20(42)23(31,32)33)45-19-9-1-4-14(10-19)22(29,30)25(36,37)26(38,39)40/h1-12,20-21,42H,13H2
• InChIKey: ZBDFKNLNBQFHPM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.40
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol (CID 10283314) is 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol is OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1)C(F)(F)F.

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

The InChIKey is ZBDFKNLNBQFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F14NO4/c27-21(28)24(34,35)44-18-8-3-7-17(12-18)43-16-6-2-5-15(11-16)41(13-20(42)23(31,32)33)45-19-9-1-4-14(10-19)22(29,30)25(36,37)26(38,39)40/h1-12,20-21,42H,13H2.

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

1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol has a molecular weight of 673.40 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10283314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).