2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid

C9H4F4O4 — CID 154306048

IUPAC2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C9H4F4O4/c10-8(11)5-3-4(7(14)15)1-2-6(5)16-9(12,13)17-8/h1-3H,(H,14,15)
InChIKeyCPZNLLATGPLFOD-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.39
Rot. Bonds1

About 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid

2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid (PubChem CID 154306048) has the molecular formula C9H4F4O4 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
PubChem CID154306048
Molecular FormulaC9H4F4O4
Molecular Weight252.12 g/mol
Exact Mass252.00
IUPAC Name2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C9H4F4O4/c10-8(11)5-3-4(7(14)15)1-2-6(5)16-9(12,13)17-8/h1-3H,(H,14,15)
InChIKeyCPZNLLATGPLFOD-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-difluorofluorene-2,7-dicarboxylic acid
CID 11140816
4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)ethanone
CID 14626963
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67486918
3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol
CID 168594718
1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 3874272
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
CID 14470651
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid?
The IUPAC name of 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid (CID 154306048) is 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid?
The canonical SMILES for 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid is O=C(O)c1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid?
The InChIKey is CPZNLLATGPLFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O4/c10-8(11)5-3-4(7(14)15)1-2-6(5)16-9(12,13)17-8/h1-3H,(H,14,15).
What are the key properties of 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid?
2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid has a molecular weight of 252.12 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 154306048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).