1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone

C10H11FO3 — CID 156693452

IUPAC1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1C=CC2=C(OCCO2)C1F
InChIInChI=1S/C10H11FO3/c1-6(12)7-2-3-8-10(9(7)11)14-5-4-13-8/h2-3,7,9H,4-5H2,1H3
InChIKeyJHZZTHYHORTLCH-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.36
Rot. Bonds1

About 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone

1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 156693452) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID156693452
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1C=CC2=C(OCCO2)C1F
InChIInChI=1S/C10H11FO3/c1-6(12)7-2-3-8-10(9(7)11)14-5-4-13-8/h2-3,7,9H,4-5H2,1H3
InChIKeyJHZZTHYHORTLCH-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone with MolForge

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Related Compounds

8-Fluoro-5-methoxy-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 89058206
2-Bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693471
2-Bromo-1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 88207288
2,3,7,8-Tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 90478086
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 147314799
1-(5-Methoxy-2,3,7,8-tetrahydro-1,4-benzodioxin-8-yl)ethanone
CID 153525484
1-(6-Bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 156787245
2-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 176654152
3-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 176654157
5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one
CID 164995092

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone (CID 156693452) is 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone is CC(=O)C1C=CC2=C(OCCO2)C1F.
What is the InChIKey of 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is JHZZTHYHORTLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3/c1-6(12)7-2-3-8-10(9(7)11)14-5-4-13-8/h2-3,7,9H,4-5H2,1H3.
What are the key properties of 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 198.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 156693452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).