4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid

C6H5F3O4 — CID 178078347

IUPAC4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESCC1=COC(C(=O)O)(C(F)(F)F)O1
InChIInChI=1S/C6H5F3O4/c1-3-2-12-5(13-3,4(10)11)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyIXHWABOITKAGMV-UHFFFAOYSA-N
MW198.10 g/mol
LogP1.24
Rot. Bonds1

About 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid

4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (PubChem CID 178078347) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
PubChem CID178078347
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESCC1=COC(C(=O)O)(C(F)(F)F)O1
InChIInChI=1S/C6H5F3O4/c1-3-2-12-5(13-3,4(10)11)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyIXHWABOITKAGMV-UHFFFAOYSA-N
XLogP1.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate
CID 178078346
2,4-Bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
CID 178078351
2,4-Dimethyl-1,3-dioxole-2-carboxylic acid
CID 163365231

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The IUPAC name of 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (CID 178078347) is 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is CC1=COC(C(=O)O)(C(F)(F)F)O1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The InChIKey is IXHWABOITKAGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O4/c1-3-2-12-5(13-3,4(10)11)6(7,8)9/h2H,1H3,(H,10,11).
What are the key properties of 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid has a molecular weight of 198.10 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is sourced from PubChem (CID 178078347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).