1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone

C9H6F2O4 — CID 171799216

IUPAC1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc2c(cc1O)OC(F)(F)O2
InChIInChI=1S/C9H6F2O4/c1-4(12)5-2-7-8(3-6(5)13)15-9(10,11)14-7/h2-3,13H,1H3
InChIKeyIXTMCFWYFIZCNV-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.92
Rot. Bonds1

About 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone

1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone (PubChem CID 171799216) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone
PubChem CID171799216
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc2c(cc1O)OC(F)(F)O2
InChIInChI=1S/C9H6F2O4/c1-4(12)5-2-7-8(3-6(5)13)15-9(10,11)14-7/h2-3,13H,1H3
InChIKeyIXTMCFWYFIZCNV-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Pseudobaptigenin
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CID 10276
2,2-Difluoro-1,3-dioxaindane-4-carboxylic acid
CID 2774067
9-Hydroxy-6-phenyl-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one
CID 927642
Isoacoramone
CID 700861
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
CID 15172937
2,5-Dihydroxy-4-methoxybenzophenone
CID 3938139
2'-Hydroxy-3',4',6'-trimethoxychalcone
CID 5354780
1,3-Benzodioxole-5-carboxaldehyde, 6-methoxy-
CID 601861
2-Hydroxy-3,4-dimethoxybenzoic acid
CID 79737

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone (CID 171799216) is 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone is CC(=O)c1cc2c(cc1O)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is IXTMCFWYFIZCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c1-4(12)5-2-7-8(3-6(5)13)15-9(10,11)14-7/h2-3,13H,1H3.
What are the key properties of 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone?
1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 216.14 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 171799216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).