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

C26H19F12NO3 — CID 10304548

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

1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10304548) has the molecular formula C26H19F12NO3 and a molecular weight of 621.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 10304548
• Molecular Formula: C26H19F12NO3
• Molecular Weight: 621.42 g/mol
• Exact Mass: 621.12
• IUPAC Name: 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H19F12NO3/c27-22(28)25(34,35)42-20-9-1-4-15(10-20)13-39(14-21(40)24(31,32)33)17-6-3-8-19(12-17)41-18-7-2-5-16(11-18)23(29,30)26(36,37)38/h1-12,21-22,40H,13-14H2
• InChIKey: FVQZQSQPJHQCRC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.42
LogP ≤ 5	8.30
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 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 10304548) is 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)c1)C(F)(F)F.

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

The InChIKey is FVQZQSQPJHQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F12NO3/c27-22(28)25(34,35)42-20-9-1-4-15(10-20)13-39(14-21(40)24(31,32)33)17-6-3-8-19(12-17)41-18-7-2-5-16(11-18)23(29,30)26(36,37)38/h1-12,21-22,40H,13-14H2.

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

1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 621.42 g/mol, XLogP of 8.30, 11 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-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).