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

2-(2,4-dimethyl-1,3-dioxol-2-yl)acetic acid
CID 141319368
(2,4-dimethyl-1,3-dioxol-2-yl)methanol
CID 141086844
4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 86017593
2,3,3,4-tetramethylfuran-2-carboxylic acid
CID 151125442
1-(2,4-dimethyl-1,3-dioxol-2-yl)ethanol
CID 162719592
4-methyl-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 14806091
bromo(trifluoro)methane;propan-2-one
CID 174337129
7-[(4-methylphenyl)methyl]-2-(trifluoromethyl)chromene-2-carboxylic acid
CID 151356201
bromo(trifluoro)methane;2-oxopropanoic acid
CID 174527725
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 12070940
4,4,5-trifluoro-5-(fluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 140543544
2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid
CID 88656848

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).