3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid

C10H8BrFO4 — CID 117469937

IUPAC3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H8BrFO4/c11-8-9(12)5(1-2-7(13)14)3-6-10(8)16-4-15-6/h3H,1-2,4H2,(H,13,14)
InChIKeyDZMGYHWHVSOXHX-UHFFFAOYSA-N
MW291.07 g/mol
LogP2.33
Rot. Bonds3

About 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid

3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117469937) has the molecular formula C10H8BrFO4 and a molecular weight of 291.07 g/mol. Its IUPAC name is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117469937
Molecular FormulaC10H8BrFO4
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H8BrFO4/c11-8-9(12)5(1-2-7(13)14)3-6-10(8)16-4-15-6/h3H,1-2,4H2,(H,13,14)
InChIKeyDZMGYHWHVSOXHX-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117466681
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
3-(6-bromo-7-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 143799329
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid (CID 117469937) is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid is O=C(O)CCc1cc2c(c(Br)c1F)OCO2.
What is the InChIKey of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is DZMGYHWHVSOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4/c11-8-9(12)5(1-2-7(13)14)3-6-10(8)16-4-15-6/h3H,1-2,4H2,(H,13,14).
What are the key properties of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid?
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 291.07 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117469937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).