(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate

C12H12F8O6 — CID 11200516

IUPAC(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCC1COC(C)(COC(=O)C2(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O2)O1
InChIInChI=1S/C12H12F8O6/c1-5-3-23-8(2,24-5)4-22-7(21)9(12(18,19)20)25-6(10(13,14)15)11(16,17)26-9/h5-6H,3-4H2,1-2H3
InChIKeyWBKKHCBAIIURHI-UHFFFAOYSA-N
MW404.21 g/mol
LogP2.51
Rot. Bonds3

About (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate

(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate (PubChem CID 11200516) has the molecular formula C12H12F8O6 and a molecular weight of 404.21 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
PubChem CID11200516
Molecular FormulaC12H12F8O6
Molecular Weight404.21 g/mol
Exact Mass404.05
IUPAC Name(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCC1COC(C)(COC(=O)C2(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O2)O1
InChIInChI=1S/C12H12F8O6/c1-5-3-23-8(2,24-5)4-22-7(21)9(12(18,19)20)25-6(10(13,14)15)11(16,17)26-9/h5-6H,3-4H2,1-2H3
InChIKeyWBKKHCBAIIURHI-UHFFFAOYSA-N
XLogP2.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The IUPAC name of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate (CID 11200516) is (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The canonical SMILES for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate is CC1COC(C)(COC(=O)C2(C(F)(F)F)OC(C(F)(F)F)C(F)(F)O2)O1.
What is the InChIKey of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The InChIKey is WBKKHCBAIIURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F8O6/c1-5-3-23-8(2,24-5)4-22-7(21)9(12(18,19)20)25-6(10(13,14)15)11(16,17)26-9/h5-6H,3-4H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
(2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate has a molecular weight of 404.21 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-dioxolan-2-yl)methyl 4,4-difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 11200516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).