2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate

C9H13F3O4 — CID 91692011

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)F)O1
InChIInChI=1S/C9H13F3O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyGAOCREWUXCKNJT-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.63
Rot. Bonds3

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate

2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 91692011) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID91692011
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)F)O1
InChIInChI=1S/C9H13F3O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyGAOCREWUXCKNJT-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2,3,3,4,4,4-Heptafluorobutoxy)methyl]-1,3-dioxolan-2-one
CID 54456817
1,3-Dioxolane-2-ethanol, 2-methyl-, 2-acetate
CID 106458
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
CID 1542451
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl acetate
CID 252333
4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane, chlorodifluoroacetate
CID 91692025
D-(-)-Erythrose, tris(trifluoroacetate) (isomer 1)
CID 91695197
2,2-Dimethyl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1,3-dioxolane
CID 10893921
2,2-Dimethyl-4-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-dioxolane
CID 15472345
2,2-Dimethyl-4-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,3-dioxolane
CID 15472346
Ethyl 2-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetate
CID 132579783
[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate
CID 134995578
[4,5-Diacetyloxy-2-(fluoromethyl)oxolan-3-yl] acetate
CID 286424

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate (CID 91692011) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate is CC1(C)OCC(CCOC(=O)C(F)(F)F)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is GAOCREWUXCKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 242.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91692011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).