1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

C26H26F11NO3 — CID 22038585

About 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (PubChem CID 22038585) has the molecular formula C26H26F11NO3 and a molecular weight of 609.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• PubChem CID: 22038585
• Molecular Formula: C26H26F11NO3
• Molecular Weight: 609.48 g/mol
• Exact Mass: 609.17
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
• SMILES: OC(CN(CC1(C(F)(F)C(F)(F)F)CCCCC1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H26F11NO3/c27-23(28,29)21(39)14-38(16-22(10-2-1-3-11-22)24(30,31)25(32,33)34)18-7-5-8-19(13-18)40-15-17-6-4-9-20(12-17)41-26(35,36)37/h4-9,12-13,21,39H,1-3,10-11,14-16H2
• InChIKey: GIJBCXDVBQPQII-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.48
LogP ≤ 5	8.04
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-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol (CID 22038585) is 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is OC(CN(CC1(C(F)(F)C(F)(F)F)CCCCC1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F.

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

The InChIKey is GIJBCXDVBQPQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F11NO3/c27-23(28,29)21(39)14-38(16-22(10-2-1-3-11-22)24(30,31)25(32,33)34)18-7-5-8-19(13-18)40-15-17-6-4-9-20(12-17)41-26(35,36)37/h4-9,12-13,21,39H,1-3,10-11,14-16H2.

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

1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol has a molecular weight of 609.48 g/mol, XLogP of 8.04, 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-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol is sourced from PubChem (CID 22038585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).