3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

C12H13FO4 — CID 117352764

IUPAC3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C12H13FO4/c1-12(2,5-9(14)15)7-3-4-8-11(10(7)13)17-6-16-8/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyCKBARQTXVFYLBU-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.31
Rot. Bonds3

About 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (PubChem CID 117352764) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
PubChem CID117352764
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C12H13FO4/c1-12(2,5-9(14)15)7-3-4-8-11(10(7)13)17-6-16-8/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyCKBARQTXVFYLBU-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117344424
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (CID 117352764) is 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2c(c1F)OCO2.
What is the InChIKey of 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The InChIKey is CKBARQTXVFYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(2,5-9(14)15)7-3-4-8-11(10(7)13)17-6-16-8/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117352764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).