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

C6H7F3O4 — CID 130020923

IUPAC2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C(F)(F)F)OCC(C(=O)O)O1
InChIInChI=1S/C6H7F3O4/c1-5(6(7,8)9)12-2-3(13-5)4(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyTZVMPGGBTYDWCO-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.76
Rot. Bonds1

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

2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 130020923) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID130020923
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C(F)(F)F)OCC(C(=O)O)O1
InChIInChI=1S/C6H7F3O4/c1-5(6(7,8)9)12-2-3(13-5)4(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyTZVMPGGBTYDWCO-UHFFFAOYSA-N
XLogP0.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid (CID 130020923) is 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid is CC1(C(F)(F)F)OCC(C(=O)O)O1.
What is the InChIKey of 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is TZVMPGGBTYDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-5(6(7,8)9)12-2-3(13-5)4(10)11/h3H,2H2,1H3,(H,10,11).
What are the key properties of 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid?
2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 200.11 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 130020923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).