3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate

C17H28F8O7 — CID 159723517

IUPAC3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate
SMILESCCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC.CCOCCC(F)(F)F
InChIInChI=1S/C7H9F5O4.C5H9F3O.C5H10O2/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-9-4-3-5(6,7)8;1-3-5(6)7-4-2/h2-4H2,1H3;2-4H2,1H3;3-4H2,1-2H3
InChIKeyNAIOSXKFHWFJPB-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.63
Rot. Bonds11

About 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate

3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate (PubChem CID 159723517) has the molecular formula C17H28F8O7 and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate.

Molecular Properties

Compound Name3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate
PubChem CID159723517
Molecular FormulaC17H28F8O7
Molecular Weight496.39 g/mol
Exact Mass496.17
IUPAC Name3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate
SMILESCCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC.CCOCCC(F)(F)F
InChIInChI=1S/C7H9F5O4.C5H9F3O.C5H10O2/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-9-4-3-5(6,7)8;1-3-5(6)7-4-2/h2-4H2,1H3;2-4H2,1H3;3-4H2,1-2H3
InChIKeyNAIOSXKFHWFJPB-UHFFFAOYSA-N
XLogP4.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-Diethoxyacetyl) 2,2,2-trifluoroacetate
CID 135086815
Methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate
CID 18995450
Methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate
CID 19001124
Methyl 2,2-difluoro-2-[1-(1-methoxyethoxy)ethoxy]acetate
CID 19001141
(3,3,3-Trifluoro-2,2-dipropoxypropanoyl) 3,3,3-trifluoro-2,2-dipropoxypropaneperoxoate
CID 20193314
2,2-Dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
CID 20733514
(2-Methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
CID 20733516
Methyl 2,3,3,3-tetrafluoro-2-(1-methoxyethoxy)propanoate
CID 21189111
[1,1,2-Trifluoro-2-(2-fluoroethoxy)-2-(fluoromethoxy)ethyl] propanoate
CID 58692140
(2-Methyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 58771225
2-Butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate
CID 58781675
2-Butan-2-yloxyethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
CID 58781695

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate?
The IUPAC name of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate (CID 159723517) is 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate.
What is the SMILES notation for 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate?
The canonical SMILES for 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate is CCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC.CCOCCC(F)(F)F.
What is the InChIKey of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate?
The InChIKey is NAIOSXKFHWFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O4.C5H9F3O.C5H10O2/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-9-4-3-5(6,7)8;1-3-5(6)7-4-2/h2-4H2,1H3;2-4H2,1H3;3-4H2,1-2H3.
What are the key properties of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate?
3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate has a molecular weight of 496.39 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl propanoate is sourced from PubChem (CID 159723517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).