3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid

C15H19FO4 — CID 117453579

IUPAC3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
SMILESCC(F)c1cc2c(cc1CC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C15H19FO4/c1-9(16)11-7-13-12(19-4-5-20-13)6-10(11)8-15(2,3)14(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyQNIMCVSKDDJCPL-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.14
Rot. Bonds4

About 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid

3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid (PubChem CID 117453579) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
PubChem CID117453579
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
SMILESCC(F)c1cc2c(cc1CC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C15H19FO4/c1-9(16)11-7-13-12(19-4-5-20-13)6-10(11)8-15(2,3)14(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyQNIMCVSKDDJCPL-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
1-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-N-methoxymethanamine
CID 117354818
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 84687648
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid (CID 117453579) is 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid is CC(F)c1cc2c(cc1CC(C)(C)C(=O)O)OCCO2.
What is the InChIKey of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid?
The InChIKey is QNIMCVSKDDJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-9(16)11-7-13-12(19-4-5-20-13)6-10(11)8-15(2,3)14(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid?
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117453579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).