3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one

C11H12FNO3 — CID 117322870

IUPAC3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
SMILESNCCC(=O)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C11H12FNO3/c12-8-6-11-10(15-3-4-16-11)5-7(8)9(14)1-2-13/h5-6H,1-4,13H2
InChIKeyIQIOMDZXGZHVAJ-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.13
Rot. Bonds3

About 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one

3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one (PubChem CID 117322870) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
PubChem CID117322870
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
SMILESNCCC(=O)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C11H12FNO3/c12-8-6-11-10(15-3-4-16-11)5-7(8)9(14)1-2-13/h5-6H,1-4,13H2
InChIKeyIQIOMDZXGZHVAJ-UHFFFAOYSA-N
XLogP1.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
3-amino-1-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84791240
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
CID 83988178
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 168513808
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
benzene;(6-fluoro-1,3-benzodioxol-5-yl)-morpholin-4-ylmethanone
CID 160782561

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one (CID 117322870) is 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one is NCCC(=O)c1cc2c(cc1F)OCCO2.
What is the InChIKey of 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one?
The InChIKey is IQIOMDZXGZHVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-8-6-11-10(15-3-4-16-11)5-7(8)9(14)1-2-13/h5-6H,1-4,13H2.
What are the key properties of 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one?
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one has a molecular weight of 225.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one is sourced from PubChem (CID 117322870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).