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

C17H25F11O7 — CID 157413462

IUPAC3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC(F)(F)F.CCOCCC(F)(F)F
InChIInChI=1S/C7H9F5O4.C5H7F3O2.C5H9F3O/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-10-4(9)3-5(6,7)8;1-2-9-4-3-5(6,7)8/h2-4H2,1H3;2-3H2,1H3;2-4H2,1H3
InChIKeyBOOGRRNEFIQDAP-UHFFFAOYSA-N
MW550.36 g/mol
LogP5.17
Rot. Bonds11

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

3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate (PubChem CID 157413462) has the molecular formula C17H25F11O7 and a molecular weight of 550.36 g/mol. Its IUPAC name is 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate
PubChem CID157413462
Molecular FormulaC17H25F11O7
Molecular Weight550.36 g/mol
Exact Mass550.14
IUPAC Name3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC(F)(F)F.CCOCCC(F)(F)F
InChIInChI=1S/C7H9F5O4.C5H7F3O2.C5H9F3O/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-10-4(9)3-5(6,7)8;1-2-9-4-3-5(6,7)8/h2-4H2,1H3;2-3H2,1H3;2-4H2,1H3
InChIKeyBOOGRRNEFIQDAP-UHFFFAOYSA-N
XLogP5.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.36
LogP ≤ 55.17
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 3,3,3-trifluoropropanoate?
The IUPAC name of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate (CID 157413462) is 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate is CCOC(=O)C(F)(F)OCOCC(F)(F)F.CCOC(=O)CC(F)(F)F.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 3,3,3-trifluoropropanoate?
The InChIKey is BOOGRRNEFIQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O4.C5H7F3O2.C5H9F3O/c1-2-15-5(13)7(11,12)16-4-14-3-6(8,9)10;1-2-10-4(9)3-5(6,7)8;1-2-9-4-3-5(6,7)8/h2-4H2,1H3;2-3H2,1H3;2-4H2,1H3.
What are the key properties of 3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate?
3-ethoxy-1,1,1-trifluoropropane;ethyl 2,2-difluoro-2-(2,2,2-trifluoroethoxymethoxy)acetate;ethyl 3,3,3-trifluoropropanoate has a molecular weight of 550.36 g/mol, XLogP of 5.17, 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 3,3,3-trifluoropropanoate is sourced from PubChem (CID 157413462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).