1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone

C11H11FO4 — CID 155324142

IUPAC1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
SMILESCC(=O)c1cc(F)cc2c1OC[C@H](CO)O2
InChIInChI=1S/C11H11FO4/c1-6(14)9-2-7(12)3-10-11(9)15-5-8(4-13)16-10/h2-3,8,13H,4-5H2,1H3/t8-/m0/s1
InChIKeyFMGFTSBALPEDHE-QMMMGPOBSA-N
MW226.20 g/mol
LogP1.16
Rot. Bonds2

About 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone

1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone (PubChem CID 155324142) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
PubChem CID155324142
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
SMILESCC(=O)c1cc(F)cc2c1OC[C@H](CO)O2
InChIInChI=1S/C11H11FO4/c1-6(14)9-2-7(12)3-10-11(9)15-5-8(4-13)16-10/h2-3,8,13H,4-5H2,1H3/t8-/m0/s1
InChIKeyFMGFTSBALPEDHE-QMMMGPOBSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The IUPAC name of 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone (CID 155324142) is 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone.
What is the SMILES notation for 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The canonical SMILES for 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone is CC(=O)c1cc(F)cc2c1OC[C@H](CO)O2.
What is the InChIKey of 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The InChIKey is FMGFTSBALPEDHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6(14)9-2-7(12)3-10-11(9)15-5-8(4-13)16-10/h2-3,8,13H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone has a molecular weight of 226.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone is sourced from PubChem (CID 155324142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).