1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one

C13H15FO3 — CID 84700657

IUPAC1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc(C(C)F)cc2c1OCCO2
InChIInChI=1S/C13H15FO3/c1-8(15)5-11-6-10(9(2)14)7-12-13(11)17-4-3-16-12/h6-7,9H,3-5H2,1-2H3
InChIKeyWELJGUKUQOYROY-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.62
Rot. Bonds3

About 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one

1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one (PubChem CID 84700657) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
PubChem CID84700657
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc(C(C)F)cc2c1OCCO2
InChIInChI=1S/C13H15FO3/c1-8(15)5-11-6-10(9(2)14)7-12-13(11)17-4-3-16-12/h6-7,9H,3-5H2,1-2H3
InChIKeyWELJGUKUQOYROY-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
CID 117326478
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84691746
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one?
The IUPAC name of 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one (CID 84700657) is 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one.
What is the SMILES notation for 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one?
The canonical SMILES for 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one is CC(=O)Cc1cc(C(C)F)cc2c1OCCO2.
What is the InChIKey of 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one?
The InChIKey is WELJGUKUQOYROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-8(15)5-11-6-10(9(2)14)7-12-13(11)17-4-3-16-12/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one?
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one has a molecular weight of 238.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one is sourced from PubChem (CID 84700657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).