[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate

C12HF19O6 — CID 89224575

IUPAC[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESO=C(OC(F)(F)C1(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O1)C1(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C12HF19O6/c13-4(14,15)1-5(16,17)37-7(33-1,10(25,26)27)12(30,31)34-2(32)3(8(19,20)21)35-6(18,9(22,23)24)11(28,29)36-3/h1H
InChIKeyUTDURRBEFJCEIN-UHFFFAOYSA-N
MW602.10 g/mol
LogP5.08
Rot. Bonds3

About [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate

[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate (PubChem CID 89224575) has the molecular formula C12HF19O6 and a molecular weight of 602.10 g/mol. Its IUPAC name is [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Name[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
PubChem CID89224575
Molecular FormulaC12HF19O6
Molecular Weight602.10 g/mol
Exact Mass601.95
IUPAC Name[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESO=C(OC(F)(F)C1(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O1)C1(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)O1
InChIInChI=1S/C12HF19O6/c13-4(14,15)1-5(16,17)37-7(33-1,10(25,26)27)12(30,31)34-2(32)3(8(19,20)21)35-6(18,9(22,23)24)11(28,29)36-3/h1H
InChIKeyUTDURRBEFJCEIN-UHFFFAOYSA-N
XLogP5.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate with MolForge

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Related Compounds

fluoro 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 59086773
[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 21133315
sulfuric acid;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 87965023
4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 86017593
CID 175824010
CID 175824010
4-[difluoro(1,1,2,2-tetrafluoropropoxy)methyl]-4,5,5-trifluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
CID 59297117
potassium 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 140580119
2,3-bis(trifluoromethyl)oxirane-2-carboxamide
CID 89116575
(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 20816547
2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
CID 54145359
2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid
CID 163957329
4,4,5-trifluoro-2-(1,1,2,3,3-pentafluoroprop-2-enyl)-2-(trifluoromethyl)-1,3-dioxolane
CID 90243315

Frequently Asked Questions

What is the IUPAC name of [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The IUPAC name of [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate (CID 89224575) is [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The canonical SMILES for [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate is O=C(OC(F)(F)C1(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O1)C1(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)O1.
What is the InChIKey of [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The InChIKey is UTDURRBEFJCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF19O6/c13-4(14,15)1-5(16,17)37-7(33-1,10(25,26)27)12(30,31)34-2(32)3(8(19,20)21)35-6(18,9(22,23)24)11(28,29)36-3/h1H.
What are the key properties of [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
[[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate has a molecular weight of 602.10 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]-difluoromethyl] 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 89224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).