(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate

C14H5BrF4O4 — CID 122451473

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(F)(F)O2)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H5BrF4O4/c15-6-3-8(16)12(9(17)4-6)13(20)21-7-1-2-10-11(5-7)23-14(18,19)22-10/h1-5H
InChIKeyCGKCSLQXKOAWJF-UHFFFAOYSA-N
MW393.09 g/mol
LogP4.27
Rot. Bonds2

About (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate

(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate (PubChem CID 122451473) has the molecular formula C14H5BrF4O4 and a molecular weight of 393.09 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
PubChem CID122451473
Molecular FormulaC14H5BrF4O4
Molecular Weight393.09 g/mol
Exact Mass391.93
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(F)(F)O2)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H5BrF4O4/c15-6-3-8(16)12(9(17)4-6)13(20)21-7-1-2-10-11(5-7)23-14(18,19)22-10/h1-5H
InChIKeyCGKCSLQXKOAWJF-UHFFFAOYSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.09
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate (CID 122451473) is (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate is O=C(Oc1ccc2c(c1)OC(F)(F)O2)c1c(F)cc(Br)cc1F.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The InChIKey is CGKCSLQXKOAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5BrF4O4/c15-6-3-8(16)12(9(17)4-6)13(20)21-7-1-2-10-11(5-7)23-14(18,19)22-10/h1-5H.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
(2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate has a molecular weight of 393.09 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate is sourced from PubChem (CID 122451473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).