2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid

C10H8BrFO4 — CID 117469926

IUPAC2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C10H8BrFO4/c1-4(10(13)14)7-8(12)5(11)2-6-9(7)16-3-15-6/h2,4H,3H2,1H3,(H,13,14)
InChIKeyJGCZZNAPIRRDOP-UHFFFAOYSA-N
MW291.07 g/mol
LogP2.51
Rot. Bonds2

About 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid

2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117469926) has the molecular formula C10H8BrFO4 and a molecular weight of 291.07 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117469926
Molecular FormulaC10H8BrFO4
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C10H8BrFO4/c1-4(10(13)14)7-8(12)5(11)2-6-9(7)16-3-15-6/h2,4H,3H2,1H3,(H,13,14)
InChIKeyJGCZZNAPIRRDOP-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid (CID 117469926) is 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid is CC(C(=O)O)c1c(F)c(Br)cc2c1OCO2.
What is the InChIKey of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is JGCZZNAPIRRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4/c1-4(10(13)14)7-8(12)5(11)2-6-9(7)16-3-15-6/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid?
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 291.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117469926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).