2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate

C9H13F3O5 — CID 130278737

IUPAC2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate
SMILESCCCOC(=O)OCCC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-2-4-15-8(14)16-5-3-7(13)17-6-9(10,11)12/h2-6H2,1H3
InChIKeyXLFCXFYXWFSKEU-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.05
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate

2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate (PubChem CID 130278737) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate
PubChem CID130278737
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate
SMILESCCCOC(=O)OCCC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-2-4-15-8(14)16-5-3-7(13)17-6-9(10,11)12/h2-6H2,1H3
InChIKeyXLFCXFYXWFSKEU-UHFFFAOYSA-N
XLogP2.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2,2-difluoromalonate
CID 260648
Methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
CID 131727912
Ethyl 3,3,3-triethoxypropanoate
CID 10933407
3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
Ethyl 3,3-diethoxy-2,2-difluoropropanoate
CID 138990926
Ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate
CID 132579779
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
CID 132579782
Ethyl 3,3-diethoxy-2-fluoropropanoate
CID 13844046
2-Oxo-5-methyl-1,3-dioxane-5-carboxylic acid 2,2,2-trifluoroethyl ester
CID 49831327
Acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate
CID 59104627
Acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate
CID 59104631
Methyl 2-fluoro-3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate
CID 60020194

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate (CID 130278737) is 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate is CCCOC(=O)OCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate?
The InChIKey is XLFCXFYXWFSKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-2-4-15-8(14)16-5-3-7(13)17-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate?
2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate has a molecular weight of 258.19 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-propoxycarbonyloxypropanoate is sourced from PubChem (CID 130278737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).