4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid

C7HF11O4 — CID 86017593

IUPAC4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC(F)(C(F)(F)F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C7HF11O4/c8-3(6(13,14)15)4(9,7(16,17)18)22-2(21-3,1(19)20)5(10,11)12/h(H,19,20)
InChIKeySITFKNCPEOZOBC-UHFFFAOYSA-N
MW358.06 g/mol
LogP2.83
Rot. Bonds1

About 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid

4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid (PubChem CID 86017593) has the molecular formula C7HF11O4 and a molecular weight of 358.06 g/mol. Its IUPAC name is 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
PubChem CID86017593
Molecular FormulaC7HF11O4
Molecular Weight358.06 g/mol
Exact Mass357.97
IUPAC Name4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC(F)(C(F)(F)F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C7HF11O4/c8-3(6(13,14)15)4(9,7(16,17)18)22-2(21-3,1(19)20)5(10,11)12/h(H,19,20)
InChIKeySITFKNCPEOZOBC-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.06
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 140580119
4,4,5-trifluoro-5-(fluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 140543544
fluoro 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 59086773
2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
CID 54145359
sulfuric acid;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 87965023
2,3-difluoro-2-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)oxirane
CID 12520925
4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
CID 178078347
2,2-difluoro-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 58388253
CID 175824010
CID 175824010
2-ethyl-4,5-difluoro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
CID 170016088
4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
CID 59297117
2-chloro-3-fluoro-2,3-bis(trifluoromethyl)oxirane
CID 14045703

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The IUPAC name of 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid (CID 86017593) is 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid.
What is the SMILES notation for 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The canonical SMILES for 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid is O=C(O)C1(C(F)(F)F)OC(F)(C(F)(F)F)C(F)(C(F)(F)F)O1.
What is the InChIKey of 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
The InChIKey is SITFKNCPEOZOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF11O4/c8-3(6(13,14)15)4(9,7(16,17)18)22-2(21-3,1(19)20)5(10,11)12/h(H,19,20).
What are the key properties of 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid?
4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid has a molecular weight of 358.06 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid is sourced from PubChem (CID 86017593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).