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

C11H10BrFO4 — CID 117490209

IUPAC3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)CCc1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H10BrFO4/c12-7-5-8-11(17-4-3-16-8)10(13)6(7)1-2-9(14)15/h5H,1-4H2,(H,14,15)
InChIKeyYHXSDINJXCVWCR-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.38
Rot. Bonds3

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

3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 117490209) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID117490209
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)CCc1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H10BrFO4/c12-7-5-8-11(17-4-3-16-8)10(13)6(7)1-2-9(14)15/h5H,1-4H2,(H,14,15)
InChIKeyYHXSDINJXCVWCR-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
3-(6-bromo-7-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 143799329
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 117490209) is 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is O=C(O)CCc1c(Br)cc2c(c1F)OCCO2.
What is the InChIKey of 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is YHXSDINJXCVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c12-7-5-8-11(17-4-3-16-8)10(13)6(7)1-2-9(14)15/h5H,1-4H2,(H,14,15).
What are the key properties of 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
3-(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 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 117490209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).