2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate

C9H13F3O4 — CID 90159990

IUPAC2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-8(2,3)6(13)15-4-5-16-7(14)9(10,11)12/h4-5H2,1-3H3
InChIKeyLYBLWOUJEIJTAA-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.68
Rot. Bonds3

About 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate

2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate (PubChem CID 90159990) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
PubChem CID90159990
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-8(2,3)6(13)15-4-5-16-7(14)9(10,11)12/h4-5H2,1-3H3
InChIKeyLYBLWOUJEIJTAA-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
2-(methylcarbamoyloxy)ethyl 2,2,2-trifluoroacetate
CID 146363866
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
2-hydroxyethyl 2,2,2-trifluoroacetate;silver
CID 174706252
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-(2-butoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 526892
1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
CID 118906556
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate (CID 90159990) is 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCOC(=O)C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate?
The InChIKey is LYBLWOUJEIJTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-8(2,3)6(13)15-4-5-16-7(14)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate?
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate has a molecular weight of 242.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).