ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate

C8H5F11O6 — CID 87392703

IUPACethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
InChIInChI=1S/C8H5F11O6/c1-2-21-3(20)4(9,10)22-6(14,15)24-8(18,19)25-7(16,17)23-5(11,12)13/h2H2,1H3
InChIKeyDOQANLUMMKLMHN-UHFFFAOYSA-N
MW406.10 g/mol
LogP3.38
Rot. Bonds9

About ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate

ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate (PubChem CID 87392703) has the molecular formula C8H5F11O6 and a molecular weight of 406.10 g/mol. Its IUPAC name is ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate
PubChem CID87392703
Molecular FormulaC8H5F11O6
Molecular Weight406.10 g/mol
Exact Mass405.99
IUPAC Nameethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
InChIInChI=1S/C8H5F11O6/c1-2-21-3(20)4(9,10)22-6(14,15)24-8(18,19)25-7(16,17)23-5(11,12)13/h2H2,1H3
InChIKeyDOQANLUMMKLMHN-UHFFFAOYSA-N
XLogP3.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate (CID 87392703) is ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F.
What is the InChIKey of ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate?
The InChIKey is DOQANLUMMKLMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F11O6/c1-2-21-3(20)4(9,10)22-6(14,15)24-8(18,19)25-7(16,17)23-5(11,12)13/h2H2,1H3.
What are the key properties of ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate?
ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate has a molecular weight of 406.10 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate is sourced from PubChem (CID 87392703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).