2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene

C38H36F8OS — CID 59329747

About 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene

2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 59329747) has the molecular formula C38H36F8OS and a molecular weight of 692.76 g/mol. Its IUPAC name is 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
• PubChem CID: 59329747
• Molecular Formula: C38H36F8OS
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.24
• IUPAC Name: 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
• SMILES: CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C38H36F8OS/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-17-32(41)36(33(42)18-25)38(45,46)47-27-13-15-29(31(40)21-27)26-19-34(43)37(48-4-2)35(44)20-26/h12-23H,3-11H2,1-2H3
• InChIKey: AXHAXHLJPJXOHB-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?

The IUPAC name of 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene (CID 59329747) is 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene.

What is the SMILES notation for 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?

The canonical SMILES for 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?

The InChIKey is AXHAXHLJPJXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F8OS/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-17-32(41)36(33(42)18-25)38(45,46)47-27-13-15-29(31(40)21-27)26-19-34(43)37(48-4-2)35(44)20-26/h12-23H,3-11H2,1-2H3.

What are the key properties of 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?

2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 692.76 g/mol, XLogP of 12.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 59329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).