methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

C8H4F12O4 — CID 131727912

IUPACmethyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
SMILESCOC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3
InChIKeyVOKIUIIBMBYXNU-UHFFFAOYSA-N
MW392.09 g/mol
LogP3.46
Rot. Bonds7

About methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate (PubChem CID 131727912) has the molecular formula C8H4F12O4 and a molecular weight of 392.09 g/mol. Its IUPAC name is methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
PubChem CID131727912
Molecular FormulaC8H4F12O4
Molecular Weight392.09 g/mol
Exact Mass391.99
IUPAC Namemethyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
SMILESCOC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3
InChIKeyVOKIUIIBMBYXNU-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The IUPAC name of methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate (CID 131727912) is methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate.
What is the SMILES notation for methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The canonical SMILES for methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate is COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The InChIKey is VOKIUIIBMBYXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3.
What are the key properties of methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate?
methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate has a molecular weight of 392.09 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate is sourced from PubChem (CID 131727912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).