3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid

C8H12F2O4 — CID 69402050

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid
SMILESCC1(C)OCC(C(F)(F)CC(=O)O)O1
InChIInChI=1S/C8H12F2O4/c1-7(2)13-4-5(14-7)8(9,10)3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyMCZGTHSFTUJHCF-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.25
Rot. Bonds3

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid (PubChem CID 69402050) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid
PubChem CID69402050
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid
SMILESCC1(C)OCC(C(F)(F)CC(=O)O)O1
InChIInChI=1S/C8H12F2O4/c1-7(2)13-4-5(14-7)8(9,10)3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyMCZGTHSFTUJHCF-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid (CID 69402050) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid is CC1(C)OCC(C(F)(F)CC(=O)O)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid?
The InChIKey is MCZGTHSFTUJHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c1-7(2)13-4-5(14-7)8(9,10)3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 69402050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).