methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate

C9H7F11O6 — CID 153452952

IUPACmethyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate
SMILESCOC(=O)COCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9H7F11O6/c1-22-4(21)2-23-3-5(10,11)24-9(19,20)26-7(14,15)6(12,13)25-8(16,17)18/h2-3H2,1H3
InChIKeyODXIXVSFLWGMJI-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.07
Rot. Bonds10

About methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate

methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate (PubChem CID 153452952) has the molecular formula C9H7F11O6 and a molecular weight of 420.13 g/mol. Its IUPAC name is methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate
PubChem CID153452952
Molecular FormulaC9H7F11O6
Molecular Weight420.13 g/mol
Exact Mass420.01
IUPAC Namemethyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate
SMILESCOC(=O)COCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9H7F11O6/c1-22-4(21)2-23-3-5(10,11)24-9(19,20)26-7(14,15)6(12,13)25-8(16,17)18/h2-3H2,1H3
InChIKeyODXIXVSFLWGMJI-UHFFFAOYSA-N
XLogP3.07
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,4,5,5,7,7,9,9,11,11,13,13,13-Tetradecafluoro-3,6,8,10,12-pentaoxatridecanoic acid
CID 162396510
Bis(2,2,2-trifluoroethyl) oxalate
CID 17759103
Methyl 4,4,6,6,7,7,9,9,10,10,12,12-dodecafluoro-3-oxo-2,5,8,11-tetraoxatridecan-13-oate
CID 2778357
Dimethyl perfluoro-3,6-dioxaoctane-1,8-dioate
CID 2778346
2-Methoxy-2-oxoethyl trifluoroacetate
CID 13115459
2-Ethoxy-2-oxoethyl 2,2,2-trifluoroacetate
CID 15104038
(2,2-Dimethoxyacetyl) 2,2,2-trifluoroacetate
CID 11964333
2-(Trifluoromethoxy)ethyl 2-(trifluoromethoxy)acetate
CID 86216450
(2,2-Diethoxyacetyl) 2,2,2-trifluoroacetate
CID 135086815
Methyl 2-[difluoro-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]methoxy]-2,3,3,3-tetrafluoropropanoate
CID 14401464
Methyl 2,2-difluoro-2-[1-(1-methoxyethoxy)ethoxy]acetate
CID 19001141
2,2-Dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
CID 20733514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate?
The IUPAC name of methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate (CID 153452952) is methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate?
The canonical SMILES for methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate is COC(=O)COCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate?
The InChIKey is ODXIXVSFLWGMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F11O6/c1-22-4(21)2-23-3-5(10,11)24-9(19,20)26-7(14,15)6(12,13)25-8(16,17)18/h2-3H2,1H3.
What are the key properties of methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate?
methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate has a molecular weight of 420.13 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[difluoro-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]methoxy]-2,2-difluoroethoxy]acetate is sourced from PubChem (CID 153452952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).