3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid

C13H14ClFO4 — CID 117466358

IUPAC3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C13H14ClFO4/c1-13(2,6-9(16)17)7-5-8-12(10(14)11(7)15)19-4-3-18-8/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyNGFYXMIGPBWFFQ-UHFFFAOYSA-N
MW288.70 g/mol
LogP3.00
Rot. Bonds3

About 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid

3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid (PubChem CID 117466358) has the molecular formula C13H14ClFO4 and a molecular weight of 288.70 g/mol. Its IUPAC name is 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
PubChem CID117466358
Molecular FormulaC13H14ClFO4
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C13H14ClFO4/c1-13(2,6-9(16)17)7-5-8-12(10(14)11(7)15)19-4-3-18-8/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyNGFYXMIGPBWFFQ-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-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-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
2-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117458635
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid (CID 117466358) is 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2c(c(Cl)c1F)OCCO2.
What is the InChIKey of 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid?
The InChIKey is NGFYXMIGPBWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4/c1-13(2,6-9(16)17)7-5-8-12(10(14)11(7)15)19-4-3-18-8/h5H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid?
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid has a molecular weight of 288.70 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117466358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).