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

C35H36F8O2 — CID 59327907

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59327907) has the molecular formula C35H36F8O2 and a molecular weight of 640.66 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 59327907
• Molecular Formula: C35H36F8O2
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.26
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
• SMILES: CCOCCC1CCC(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/C35H36F8O2/c1-2-44-14-13-20-3-5-21(6-4-20)22-7-9-23(10-8-22)24-11-12-27(28(36)15-24)25-16-29(37)33(30(38)17-25)35(42,43)45-26-18-31(39)34(41)32(40)19-26/h11-12,15-23H,2-10,13-14H2,1H3
• InChIKey: ABYPTULWIGJZRJ-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	10.82
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': '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-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 59327907) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene.

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

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene is CCOCCC1CCC(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-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?

The InChIKey is ABYPTULWIGJZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F8O2/c1-2-44-14-13-20-3-5-21(6-4-20)22-7-9-23(10-8-22)24-11-12-27(28(36)15-24)25-16-29(37)33(30(38)17-25)35(42,43)45-26-18-31(39)34(41)32(40)19-26/h11-12,15-23H,2-10,13-14H2,1H3.

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 640.66 g/mol, XLogP of 10.82, 10 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-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59327907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).