1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol

C26H17F14NO3 — CID 10189842

About 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol (PubChem CID 10189842) has the molecular formula C26H17F14NO3 and a molecular weight of 657.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol
• PubChem CID: 10189842
• Molecular Formula: C26H17F14NO3
• Molecular Weight: 657.40 g/mol
• Exact Mass: 657.10
• IUPAC Name: 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol
• SMILES: OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cc(F)cc(C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H17F14NO3/c27-17-8-14(7-16(9-17)23(30,31)32)13-43-19-5-2-4-18(11-19)41(12-21(42)24(33,34)35)44-20-6-1-3-15(10-20)22(28,29)25(36,37)26(38,39)40/h1-11,21,42H,12-13H2
• InChIKey: ZPCHLHWJXSWUOE-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.40
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol (CID 10189842) is 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol is OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cc(F)cc(C(F)(F)F)c2)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol?

The InChIKey is ZPCHLHWJXSWUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F14NO3/c27-17-8-14(7-16(9-17)23(30,31)32)13-43-19-5-2-4-18(11-19)41(12-21(42)24(33,34)35)44-20-6-1-3-15(10-20)22(28,29)25(36,37)26(38,39)40/h1-11,21,42H,12-13H2.

What are the key properties of 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol?

1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol has a molecular weight of 657.40 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).