dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate

C18H26Br2F2O4 — CID 160715573

IUPACdibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate
SMILESCC(=O)OC1C(C)=CC2CCCC(C)C23OC(C)(C)OC13.FC(F)(Br)Br
InChIInChI=1S/C17H26O4.CBr2F2/c1-10-9-13-8-6-7-11(2)17(13)15(14(10)19-12(3)18)20-16(4,5)21-17;2-1(3,4)5/h9,11,13-15H,6-8H2,1-5H3;
InChIKeyRSKQUEASXRUDTG-UHFFFAOYSA-N
MW504.21 g/mol
LogP5.53
Rot. Bonds1

About dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate

dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate (PubChem CID 160715573) has the molecular formula C18H26Br2F2O4 and a molecular weight of 504.21 g/mol. Its IUPAC name is dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate.

Molecular Properties

Compound Namedibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate
PubChem CID160715573
Molecular FormulaC18H26Br2F2O4
Molecular Weight504.21 g/mol
Exact Mass502.02
IUPAC Namedibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate
SMILESCC(=O)OC1C(C)=CC2CCCC(C)C23OC(C)(C)OC13.FC(F)(Br)Br
InChIInChI=1S/C17H26O4.CBr2F2/c1-10-9-13-8-6-7-11(2)17(13)15(14(10)19-12(3)18)20-16(4,5)21-17;2-1(3,4)5/h9,11,13-15H,6-8H2,1-5H3;
InChIKeyRSKQUEASXRUDTG-UHFFFAOYSA-N
XLogP5.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.21
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The IUPAC name of dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate (CID 160715573) is dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate.
What is the SMILES notation for dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The canonical SMILES for dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate is CC(=O)OC1C(C)=CC2CCCC(C)C23OC(C)(C)OC13.FC(F)(Br)Br.
What is the InChIKey of dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
The InChIKey is RSKQUEASXRUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.CBr2F2/c1-10-9-13-8-6-7-11(2)17(13)15(14(10)19-12(3)18)20-16(4,5)21-17;2-1(3,4)5/h9,11,13-15H,6-8H2,1-5H3;.
What are the key properties of dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate?
dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate has a molecular weight of 504.21 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate is sourced from PubChem (CID 160715573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).