4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane

C20H19F3O2 — CID 118634230

IUPAC4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C20H19F3O2/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyKUFHAHSOZZIPEM-UHFFFAOYSA-N
MW348.36 g/mol
LogP5.16
Rot. Bonds3

About 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane

4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634230) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118634230
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C20H19F3O2/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyKUFHAHSOZZIPEM-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175729
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclohexyl-1-(4-ethylnylphenyl)-
CID 176087
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(phenylethynyl)phenyl)-4-propyl-
CID 3065683
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-phenyl-
CID 3065696
Silane, ((4-(4-phenyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3065697
Silane, ((4-(4-(3-fluorophenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3076500
Silane, ((4-(4-(4-fluorophenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3076501
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-
CID 3076502
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-
CID 3076503
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-fluorophenyl)-
CID 3076518

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane (CID 118634230) is 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane is CCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.
What is the InChIKey of 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is KUFHAHSOZZIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14/h3-6,9-10H,2,7-8,11-12H2,1H3.
What are the key properties of 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 348.36 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).