2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid

C5H5F3O4 — CID 175574226

IUPAC2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C(F)(F)F)O1
InChIInChI=1S/C5H5F3O4/c6-5(7,8)4-11-1-2(12-4)3(9)10/h2,4H,1H2,(H,9,10)
InChIKeyKWUJJPITGJLWKZ-UHFFFAOYSA-N
MW186.08 g/mol
LogP0.37
Rot. Bonds1

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

2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 175574226) has the molecular formula C5H5F3O4 and a molecular weight of 186.08 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID175574226
Molecular FormulaC5H5F3O4
Molecular Weight186.08 g/mol
Exact Mass186.01
IUPAC Name2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C(F)(F)F)O1
InChIInChI=1S/C5H5F3O4/c6-5(7,8)4-11-1-2(12-4)3(9)10/h2,4H,1H2,(H,9,10)
InChIKeyKWUJJPITGJLWKZ-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 4737258
2,2-Bis(trifluoromethyl)-4-carboxy-1,3-dioxolane
CID 15123681
4-Fluoro-4-(fluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 57972477
2,2,4-Trifluoro-5-hydroxy-1,3-dioxolane-4-carboxylic acid
CID 66809933
2,2,4-Trifluoro-5-methyl-1,3-dioxolane-4-carboxylic acid
CID 91021703
2,2,2-Trifluoroethyl 1,3-dioxolane-4-carboxylate
CID 122636051
(2S)-2-[(3S)-3-(3,3-difluoropropanoyloxy)-2,2-difluoro-3-(3,3,3-trifluoropropanoyloxy)propanoyl]oxy-2-fluoro-3-(3-fluoropropanoyloxy)propanoic acid
CID 123952051
Amino 2,2,4-trifluoro-5-hydroxy-1,3-dioxolane-4-carboxylate
CID 131967123
2,2,4-Trifluoro-5-(trifluoromethoxy)-1,3-dioxolane-4-carboxylic acid
CID 131967231
2,2,2-Trifluoroethyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599623
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599624
2,2,3,3-Tetrafluoropropyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599639

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid (CID 175574226) is 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C(F)(F)F)O1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is KWUJJPITGJLWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4/c6-5(7,8)4-11-1-2(12-4)3(9)10/h2,4H,1H2,(H,9,10).
What are the key properties of 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 186.08 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 175574226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).