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

C15H8BrF3O4 — CID 122451472

IUPAC(2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
SMILESCC1(F)Oc2ccc(OC(=O)c3c(F)cc(Br)cc3F)cc2O1
InChIInChI=1S/C15H8BrF3O4/c1-15(19)22-11-3-2-8(6-12(11)23-15)21-14(20)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3
InChIKeyJCUQNCIUAXAIIL-UHFFFAOYSA-N
MW389.12 g/mol
LogP4.36
Rot. Bonds2

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

(2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate (PubChem CID 122451472) has the molecular formula C15H8BrF3O4 and a molecular weight of 389.12 g/mol. Its IUPAC name is (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate.

Molecular Properties

Compound Name(2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
PubChem CID122451472
Molecular FormulaC15H8BrF3O4
Molecular Weight389.12 g/mol
Exact Mass387.96
IUPAC Name(2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
SMILESCC1(F)Oc2ccc(OC(=O)c3c(F)cc(Br)cc3F)cc2O1
InChIInChI=1S/C15H8BrF3O4/c1-15(19)22-11-3-2-8(6-12(11)23-15)21-14(20)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3
InChIKeyJCUQNCIUAXAIIL-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The IUPAC name of (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate (CID 122451472) is (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate.
What is the SMILES notation for (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The canonical SMILES for (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate is CC1(F)Oc2ccc(OC(=O)c3c(F)cc(Br)cc3F)cc2O1.
What is the InChIKey of (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
The InChIKey is JCUQNCIUAXAIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3O4/c1-15(19)22-11-3-2-8(6-12(11)23-15)21-14(20)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3.
What are the key properties of (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate?
(2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate has a molecular weight of 389.12 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate is sourced from PubChem (CID 122451472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).