3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol

C26H26F11NO2 — CID 87873277

About 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol

3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87873277) has the molecular formula C26H26F11NO2 and a molecular weight of 593.48 g/mol. Its IUPAC name is 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 87873277
• Molecular Formula: C26H26F11NO2
• Molecular Weight: 593.48 g/mol
• Exact Mass: 593.18
• IUPAC Name: 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(C1CCCCC1)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H26F11NO2/c27-23(28,26(35,36)37)22(17-7-2-1-3-8-17)38(14-21(39)25(32,33)34)19-10-5-11-20(13-19)40-15-16-6-4-9-18(12-16)24(29,30)31/h4-6,9-13,17,21-22,39H,1-3,7-8,14-15H2
• InChIKey: XCBKCBNKAMIGOX-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol (CID 87873277) is 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(C1CCCCC1)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is XCBKCBNKAMIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F11NO2/c27-23(28,26(35,36)37)22(17-7-2-1-3-8-17)38(14-21(39)25(32,33)34)19-10-5-11-20(13-19)40-15-16-6-4-9-18(12-16)24(29,30)31/h4-6,9-13,17,21-22,39H,1-3,7-8,14-15H2.

What are the key properties of 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?

3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 593.48 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).