2,2-difluoro-1,3-benzodioxole-5-carboxylic acid

C8H4F2O4 — CID 608772

IUPAC2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)
InChIKeyVJLDRFCNFNQTTH-UHFFFAOYSA-N
MW202.11 g/mol
LogP1.71
Rot. Bonds1

About 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid

2,2-difluoro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 608772) has the molecular formula C8H4F2O4 and a molecular weight of 202.11 g/mol. Its IUPAC name is 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
PubChem CID608772
Molecular FormulaC8H4F2O4
Molecular Weight202.11 g/mol
Exact Mass202.01
IUPAC Name2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)
InChIKeyVJLDRFCNFNQTTH-UHFFFAOYSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid (CID 608772) is 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is VJLDRFCNFNQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12).
What are the key properties of 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid?
2,2-difluoro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 202.11 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 608772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).