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

C21H17F7O3 — CID 118640023

IUPAC1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H17F7O3/c1-2-19-3-4-20(29-9-19,30-10-19)11-5-13(22)17(14(23)6-11)21(27,28)31-12-7-15(24)18(26)16(25)8-12/h5-8H,2-4,9-10H2,1H3
InChIKeyYWURQSKLXKRNPR-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.90
Rot. Bonds5

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

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118640023) has the molecular formula C21H17F7O3 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118640023
Molecular FormulaC21H17F7O3
Molecular Weight450.35 g/mol
Exact Mass450.11
IUPAC Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H17F7O3/c1-2-19-3-4-20(29-9-19,30-10-19)11-5-13(22)17(14(23)6-11)21(27,28)31-12-7-15(24)18(26)16(25)8-12/h5-8H,2-4,9-10H2,1H3
InChIKeyYWURQSKLXKRNPR-UHFFFAOYSA-N
XLogP5.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (CID 118640023) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is CCC12CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2.
What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is YWURQSKLXKRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7O3/c1-2-19-3-4-20(29-9-19,30-10-19)11-5-13(22)17(14(23)6-11)21(27,28)31-12-7-15(24)18(26)16(25)8-12/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 450.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118640023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).