3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C11H11FO4 — CID 84690366

IUPAC3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCC(F)C1COc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C11H11FO4/c1-6(12)10-5-15-8-3-2-7(11(13)14)4-9(8)16-10/h2-4,6,10H,5H2,1H3,(H,13,14)
InChIKeyLQUNNKSOVDAORA-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.88
Rot. Bonds2

About 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 84690366) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID84690366
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCC(F)C1COc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C11H11FO4/c1-6(12)10-5-15-8-3-2-7(11(13)14)4-9(8)16-10/h2-4,6,10H,5H2,1H3,(H,13,14)
InChIKeyLQUNNKSOVDAORA-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033
2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
CID 22118720
(3R)-3-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 124707891
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837587
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
3-(methylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105460163
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
CID 165476656
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 84690366) is 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is CC(F)C1COc2ccc(C(=O)O)cc2O1.
What is the InChIKey of 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is LQUNNKSOVDAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6(12)10-5-15-8-3-2-7(11(13)14)4-9(8)16-10/h2-4,6,10H,5H2,1H3,(H,13,14).
What are the key properties of 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 84690366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).