3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

C12H13FO4 — CID 84701892

IUPAC3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C12H13FO4/c13-7-8-5-9(1-2-11(14)15)12-10(6-8)16-3-4-17-12/h5-6H,1-4,7H2,(H,14,15)
InChIKeyIOGKBGFOEGHGSL-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.94
Rot. Bonds4

About 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (PubChem CID 84701892) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
PubChem CID84701892
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C12H13FO4/c13-7-8-5-9(1-2-11(14)15)12-10(6-8)16-3-4-17-12/h5-6H,1-4,7H2,(H,14,15)
InChIKeyIOGKBGFOEGHGSL-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84666659
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366

Frequently Asked Questions

What is the IUPAC name of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The IUPAC name of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (CID 84701892) is 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.
What is the SMILES notation for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The canonical SMILES for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is O=C(O)CCc1cc(CF)cc2c1OCCO2.
What is the InChIKey of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The InChIKey is IOGKBGFOEGHGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c13-7-8-5-9(1-2-11(14)15)12-10(6-8)16-3-4-17-12/h5-6H,1-4,7H2,(H,14,15).
What are the key properties of 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is sourced from PubChem (CID 84701892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).