2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene

C33H26F8OS — CID 59328399

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59328399) has the molecular formula C33H26F8OS and a molecular weight of 622.62 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 59328399
• Molecular Formula: C33H26F8OS
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
• SMILES: CCSC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
• InChI: InChI=1S/C33H26F8OS/c1-2-43-24-10-7-19(8-11-24)18-3-5-20(6-4-18)21-9-12-25(26(34)13-21)22-14-27(35)31(28(36)15-22)33(40,41)42-23-16-29(37)32(39)30(38)17-23/h3-6,9,12-17,19,24H,2,7-8,10-11H2,1H3
• InChIKey: LWTVPXHIOYXDMG-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 59328399) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene is CCSC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene?

The InChIKey is LWTVPXHIOYXDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F8OS/c1-2-43-24-10-7-19(8-11-24)18-3-5-20(6-4-18)21-9-12-25(26(34)13-21)22-14-27(35)31(28(36)15-22)33(40,41)42-23-16-29(37)32(39)30(38)17-23/h3-6,9,12-17,19,24H,2,7-8,10-11H2,1H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 622.62 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).