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

C21H20F4O2 — CID 118640020

IUPAC1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H20F4O2/c1-2-5-20-6-7-21(26-11-20,27-12-20)14-3-4-15(16(22)10-14)13-8-17(23)19(25)18(24)9-13/h3-4,8-10H,2,5-7,11-12H2,1H3
InChIKeyMXELFFAXCYXMTD-UHFFFAOYSA-N
MW380.38 g/mol
LogP5.69
Rot. Bonds4

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

1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118640020) has the molecular formula C21H20F4O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118640020
Molecular FormulaC21H20F4O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H20F4O2/c1-2-5-20-6-7-21(26-11-20,27-12-20)14-3-4-15(16(22)10-14)13-8-17(23)19(25)18(24)9-13/h3-4,8-10H,2,5-7,11-12H2,1H3
InChIKeyMXELFFAXCYXMTD-UHFFFAOYSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane with MolForge

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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 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane (CID 118640020) is 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane is CCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)(OC1)OC2.
What is the InChIKey of 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is MXELFFAXCYXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O2/c1-2-5-20-6-7-21(26-11-20,27-12-20)14-3-4-15(16(22)10-14)13-8-17(23)19(25)18(24)9-13/h3-4,8-10H,2,5-7,11-12H2,1H3.
What are the key properties of 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?
1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 380.38 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118640020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).