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

C5H5F3O4 — CID 4737258

IUPAC2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C5H5F3O4/c6-5(7,8)4(3(9)10)11-1-2-12-4/h1-2H2,(H,9,10)
InChIKeyIYYUFGJDRSJFLP-UHFFFAOYSA-N
MW186.08 g/mol
LogP0.38
Rot. Bonds1

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

2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid (PubChem CID 4737258) has the molecular formula C5H5F3O4 and a molecular weight of 186.08 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
PubChem CID4737258
Molecular FormulaC5H5F3O4
Molecular Weight186.08 g/mol
Exact Mass186.01
IUPAC Name2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C5H5F3O4/c6-5(7,8)4(3(9)10)11-1-2-12-4/h1-2H2,(H,9,10)
InChIKeyIYYUFGJDRSJFLP-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid (CID 4737258) is 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid is O=C(O)C1(C(F)(F)F)OCCO1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The InChIKey is IYYUFGJDRSJFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4/c6-5(7,8)4(3(9)10)11-1-2-12-4/h1-2H2,(H,9,10).
What are the key properties of 2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid has a molecular weight of 186.08 g/mol, XLogP of 0.38, 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-2-carboxylic acid is sourced from PubChem (CID 4737258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).