1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

C27H21F7O3 — CID 118634233

About 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634233) has the molecular formula C27H21F7O3 and a molecular weight of 526.45 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
• PubChem CID: 118634233
• Molecular Formula: C27H21F7O3
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
• SMILES: CCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2
• InChI: InChI=1S/C27H21F7O3/c1-2-25-7-8-26(35-13-25,36-14-25)17-5-3-15(4-6-17)16-9-19(28)23(20(29)10-16)27(33,34)37-18-11-21(30)24(32)22(31)12-18/h3-6,9-12H,2,7-8,13-14H2,1H3
• InChIKey: FLAODZRXJJJHDD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (CID 118634233) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is CCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2.

What is the InChIKey of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?

The InChIKey is FLAODZRXJJJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O3/c1-2-25-7-8-26(35-13-25,36-14-25)17-5-3-15(4-6-17)16-9-19(28)23(20(29)10-16)27(33,34)37-18-11-21(30)24(32)22(31)12-18/h3-6,9-12H,2,7-8,13-14H2,1H3.

What are the key properties of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 526.45 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).