1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane

C15H14BrCl2F3O3 — CID 19904417

IUPAC1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3cc(Cl)c(Br)c(Cl)c3)(OC1)OC2C(F)(F)F
InChIInChI=1S/C15H14BrCl2F3O3/c1-2-3-13-6-22-15(23-7-13,24-12(13)14(19,20)21)8-4-9(17)11(16)10(18)5-8/h4-5,12H,2-3,6-7H2,1H3
InChIKeyJHTPUPPQDQAADG-UHFFFAOYSA-N
MW450.08 g/mol
LogP5.66
Rot. Bonds3

About 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane

1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19904417) has the molecular formula C15H14BrCl2F3O3 and a molecular weight of 450.08 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19904417
Molecular FormulaC15H14BrCl2F3O3
Molecular Weight450.08 g/mol
Exact Mass447.95
IUPAC Name1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3cc(Cl)c(Br)c(Cl)c3)(OC1)OC2C(F)(F)F
InChIInChI=1S/C15H14BrCl2F3O3/c1-2-3-13-6-22-15(23-7-13,24-12(13)14(19,20)21)8-4-9(17)11(16)10(18)5-8/h4-5,12H,2-3,6-7H2,1H3
InChIKeyJHTPUPPQDQAADG-UHFFFAOYSA-N
XLogP5.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.08
LogP ≤ 55.66
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-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 19904417) is 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3cc(Cl)c(Br)c(Cl)c3)(OC1)OC2C(F)(F)F.
What is the InChIKey of 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is JHTPUPPQDQAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2F3O3/c1-2-3-13-6-22-15(23-7-13,24-12(13)14(19,20)21)8-4-9(17)11(16)10(18)5-8/h4-5,12H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 450.08 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19904417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).