2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid

C10H9FO4 — CID 117302567

IUPAC2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C10H9FO4/c1-5(10(12)13)6-2-3-7-9(8(6)11)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyJYONPPPBOXVGFH-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.74
Rot. Bonds2

About 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid

2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117302567) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117302567
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C10H9FO4/c1-5(10(12)13)6-2-3-7-9(8(6)11)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyJYONPPPBOXVGFH-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
CID 152757780
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid (CID 117302567) is 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1F)OCO2.
What is the InChIKey of 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is JYONPPPBOXVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c1-5(10(12)13)6-2-3-7-9(8(6)11)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 212.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117302567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).