(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate

C10H9F7O6 — CID 20816547

IUPAC(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCC1(COC(=O)C2(C(F)(F)F)OC(F)(F)C(F)(F)O2)OCCO1
InChIInChI=1S/C10H9F7O6/c1-6(20-2-3-21-6)4-19-5(18)7(8(11,12)13)22-9(14,15)10(16,17)23-7/h2-4H2,1H3
InChIKeyGQQSSEVIIJHPCN-UHFFFAOYSA-N
MW358.16 g/mol
LogP1.78
Rot. Bonds3

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

(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate (PubChem CID 20816547) has the molecular formula C10H9F7O6 and a molecular weight of 358.16 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
PubChem CID20816547
Molecular FormulaC10H9F7O6
Molecular Weight358.16 g/mol
Exact Mass358.03
IUPAC Name(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
SMILESCC1(COC(=O)C2(C(F)(F)F)OC(F)(F)C(F)(F)O2)OCCO1
InChIInChI=1S/C10H9F7O6/c1-6(20-2-3-21-6)4-19-5(18)7(8(11,12)13)22-9(14,15)10(16,17)23-7/h2-4H2,1H3
InChIKeyGQQSSEVIIJHPCN-UHFFFAOYSA-N
XLogP1.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate (CID 20816547) is (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The canonical SMILES for (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate is CC1(COC(=O)C2(C(F)(F)F)OC(F)(F)C(F)(F)O2)OCCO1.
What is the InChIKey of (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
The InChIKey is GQQSSEVIIJHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7O6/c1-6(20-2-3-21-6)4-19-5(18)7(8(11,12)13)22-9(14,15)10(16,17)23-7/h2-4H2,1H3.
What are the key properties of (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate?
(2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate has a molecular weight of 358.16 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxolan-2-yl)methyl 4,4,5,5-tetrafluoro-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 20816547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).