2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid

C5H5F3O4 — CID 91021703

IUPAC2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1OC(F)(F)OC1(F)C(=O)O
InChIInChI=1S/C5H5F3O4/c1-2-4(6,3(9)10)12-5(7,8)11-2/h2H,1H3,(H,9,10)
InChIKeyQJMZHKLLPMVNDF-UHFFFAOYSA-N
MW186.08 g/mol
LogP0.72
Rot. Bonds1

About 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid

2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 91021703) has the molecular formula C5H5F3O4 and a molecular weight of 186.08 g/mol. Its IUPAC name is 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid
PubChem CID91021703
Molecular FormulaC5H5F3O4
Molecular Weight186.08 g/mol
Exact Mass186.01
IUPAC Name2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1OC(F)(F)OC1(F)C(=O)O
InChIInChI=1S/C5H5F3O4/c1-2-4(6,3(9)10)12-5(7,8)11-2/h2H,1H3,(H,9,10)
InChIKeyQJMZHKLLPMVNDF-UHFFFAOYSA-N
XLogP0.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.08
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid (CID 91021703) is 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid is CC1OC(F)(F)OC1(F)C(=O)O.
What is the InChIKey of 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is QJMZHKLLPMVNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4/c1-2-4(6,3(9)10)12-5(7,8)11-2/h2H,1H3,(H,9,10).
What are the key properties of 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid?
2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 186.08 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 91021703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).