2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate

C6H7F3O4 — CID 122636051

IUPAC2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate
SMILESO=C(OCC(F)(F)F)C1COCO1
InChIInChI=1S/C6H7F3O4/c7-6(8,9)2-12-5(10)4-1-11-3-13-4/h4H,1-3H2
InChIKeyMZBXVEAOKFPQSJ-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.46
Rot. Bonds2

About 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate

2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate (PubChem CID 122636051) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate
PubChem CID122636051
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate
SMILESO=C(OCC(F)(F)F)C1COCO1
InChIInChI=1S/C6H7F3O4/c7-6(8,9)2-12-5(10)4-1-11-3-13-4/h4H,1-3H2
InChIKeyMZBXVEAOKFPQSJ-UHFFFAOYSA-N
XLogP0.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate (CID 122636051) is 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate is O=C(OCC(F)(F)F)C1COCO1.
What is the InChIKey of 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?
The InChIKey is MZBXVEAOKFPQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c7-6(8,9)2-12-5(10)4-1-11-3-13-4/h4H,1-3H2.
What are the key properties of 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?
2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate has a molecular weight of 200.11 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 122636051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).