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

C8H5FO4 — CID 141403033

IUPAC2-fluoro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(F)O2
InChIInChI=1S/C8H5FO4/c9-8-12-5-2-1-4(7(10)11)3-6(5)13-8/h1-3,8H,(H,10,11)
InChIKeyLXDUKNAHUXQQHK-UHFFFAOYSA-N
MW184.12 g/mol
LogP1.41
Rot. Bonds1

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

2-fluoro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 141403033) has the molecular formula C8H5FO4 and a molecular weight of 184.12 g/mol. Its IUPAC name is 2-fluoro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-1,3-benzodioxole-5-carboxylic acid
PubChem CID141403033
Molecular FormulaC8H5FO4
Molecular Weight184.12 g/mol
Exact Mass184.02
IUPAC Name2-fluoro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(F)O2
InChIInChI=1S/C8H5FO4/c9-8-12-5-2-1-4(7(10)11)3-6(5)13-8/h1-3,8H,(H,10,11)
InChIKeyLXDUKNAHUXQQHK-UHFFFAOYSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2-fluoro-1,3-benzodioxole-5-carboxylic acid (CID 141403033) is 2-fluoro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2-fluoro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2-fluoro-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1ccc2c(c1)OC(F)O2.
What is the InChIKey of 2-fluoro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is LXDUKNAHUXQQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO4/c9-8-12-5-2-1-4(7(10)11)3-6(5)13-8/h1-3,8H,(H,10,11).
What are the key properties of 2-fluoro-1,3-benzodioxole-5-carboxylic acid?
2-fluoro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 184.12 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 141403033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).