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

C11H10BrFO4 — CID 117490198

IUPAC2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H10BrFO4/c1-5(11(14)15)8-6(12)4-7-10(9(8)13)17-3-2-16-7/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyGQLOTUHDLGYKHZ-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.55
Rot. Bonds2

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

2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 117490198) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID117490198
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H10BrFO4/c1-5(11(14)15)8-6(12)4-7-10(9(8)13)17-3-2-16-7/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyGQLOTUHDLGYKHZ-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 117490198) is 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is CC(C(=O)O)c1c(Br)cc2c(c1F)OCCO2.
What is the InChIKey of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is GQLOTUHDLGYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c1-5(11(14)15)8-6(12)4-7-10(9(8)13)17-3-2-16-7/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 305.10 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 117490198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).