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

C30H28F8O2 — CID 134222817

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 134222817) has the molecular formula C30H28F8O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 134222817
• Molecular Formula: C30H28F8O2
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
• SMILES: CCOCC1CCC(CCc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C30H28F8O2/c1-2-39-16-19-7-4-17(5-8-19)3-6-18-9-10-22(23(31)11-18)20-12-24(32)28(25(33)13-20)30(37,38)40-21-14-26(34)29(36)27(35)15-21/h9-15,17,19H,2-8,16H2,1H3
• InChIKey: CAFIGLSLXKPBHI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	9.09
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-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 134222817) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.

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

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is CCOCC1CCC(CCc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is CAFIGLSLXKPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F8O2/c1-2-39-16-19-7-4-17(5-8-19)3-6-18-9-10-22(23(31)11-18)20-12-24(32)28(25(33)13-20)30(37,38)40-21-14-26(34)29(36)27(35)15-21/h9-15,17,19H,2-8,16H2,1H3.

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 572.54 g/mol, XLogP of 9.09, 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-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 134222817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).