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

C34H27F9O2 — CID 59328490

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59328490) has the molecular formula C34H27F9O2 and a molecular weight of 638.57 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 59328490
• Molecular Formula: C34H27F9O2
• Molecular Weight: 638.57 g/mol
• Exact Mass: 638.19
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
• SMILES: CCOCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C34H27F9O2/c1-2-44-17-18-3-5-19(6-4-18)20-7-9-24(26(35)11-20)21-8-10-25(27(36)12-21)22-13-28(37)32(29(38)14-22)34(42,43)45-23-15-30(39)33(41)31(40)16-23/h7-16,18-19H,2-6,17H2,1H3
• InChIKey: UDIQXWOCQXOPJV-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	10.43
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-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 59328490) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene.

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

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene is CCOCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is UDIQXWOCQXOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F9O2/c1-2-44-17-18-3-5-19(6-4-18)20-7-9-24(26(35)11-20)21-8-10-25(27(36)12-21)22-13-28(37)32(29(38)14-22)34(42,43)45-23-15-30(39)33(41)31(40)16-23/h7-16,18-19H,2-6,17H2,1H3.

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 638.57 g/mol, XLogP of 10.43, 9 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-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).