2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene

C34H39F9O2 — CID 122502186

About 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene (PubChem CID 122502186) has the molecular formula C34H39F9O2 and a molecular weight of 650.67 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
• PubChem CID: 122502186
• Molecular Formula: C34H39F9O2
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
• SMILES: CCCCCCc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C34H39F9O2/c1-2-3-4-5-6-23-17-27(35)31(28(36)18-23)24-13-9-21(10-14-24)7-8-22-11-15-25(16-12-22)33(39,40)44-26-19-29(37)32(30(38)20-26)45-34(41,42)43/h7-8,17-22,24-25H,2-6,9-16H2,1H3/b8-7+
• InChIKey: JZBFODXNMUAINM-BQYQJAHWSA-N
• XLogP: 11.57
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene?

The IUPAC name of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene (CID 122502186) is 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene.

What is the SMILES notation for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene?

The canonical SMILES for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene is CCCCCCc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene?

The InChIKey is JZBFODXNMUAINM-BQYQJAHWSA-N. The full InChI is InChI=1S/C34H39F9O2/c1-2-3-4-5-6-23-17-27(35)31(28(36)18-23)24-13-9-21(10-14-24)7-8-22-11-15-25(16-12-22)33(39,40)44-26-19-29(37)32(30(38)20-26)45-34(41,42)43/h7-8,17-22,24-25H,2-6,9-16H2,1H3/b8-7+.

What are the key properties of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene?

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene has a molecular weight of 650.67 g/mol, XLogP of 11.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene is sourced from PubChem (CID 122502186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).