2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid

C9H5F2IO4 — CID 154645049

IUPAC2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c2c(cc(I)c1C(=O)O)OC(F)(F)O2
InChIInChI=1S/C9H5F2IO4/c1-3-6(8(13)14)4(12)2-5-7(3)16-9(10,11)15-5/h2H,1H3,(H,13,14)
InChIKeyCPUVLJJIIUIFPU-UHFFFAOYSA-N
MW342.04 g/mol
LogP2.62
Rot. Bonds1

About 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid

2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 154645049) has the molecular formula C9H5F2IO4 and a molecular weight of 342.04 g/mol. Its IUPAC name is 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID154645049
Molecular FormulaC9H5F2IO4
Molecular Weight342.04 g/mol
Exact Mass341.92
IUPAC Name2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c2c(cc(I)c1C(=O)O)OC(F)(F)O2
InChIInChI=1S/C9H5F2IO4/c1-3-6(8(13)14)4(12)2-5-7(3)16-9(10,11)15-5/h2H,1H3,(H,13,14)
InChIKeyCPUVLJJIIUIFPU-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzodioxole-5-carboxylic acid
CID 7196
4,5-Dimethoxyphthalic acid
CID 290988
1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
CID 59129261
3-Iodo-4,5-dimethoxybenzoic acid
CID 230459
2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid
CID 608772
5,6-Dimethoxy-1,3-dihydro-2-benzofuran-1,3-dione
CID 610356
5H-1,3-Dioxolo[4,5-g][2]benzopyran-5-one, 7-propyl-
CID 11528753
4,5-Dimethoxy-2-methylbenzoic acid
CID 2752038
2-Iodo-4,5-dimethoxybenzoic acid
CID 2758422
3,4-Dimethoxy-2-methylbenzoic acid
CID 11788818
(2,2-Difluoro-benzo[1,3]dioxol-4-YL)-acetic acid
CID 11790597
12-Hydroxy-4,6,11-trioxatricyclo[7.3.0.0,3,7]dodeca-1,3(7),8-trien-10-one
CID 359572

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid (CID 154645049) is 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid is Cc1c2c(cc(I)c1C(=O)O)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is CPUVLJJIIUIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IO4/c1-3-6(8(13)14)4(12)2-5-7(3)16-9(10,11)15-5/h2H,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid?
2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 342.04 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 154645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).