methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate

C16H12F20O6 — CID 129072866

IUPACmethyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
SMILESCOC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F20O6/c1-8(7(37)38-2,4-40-9(19,20)6(18)42-16(35,36)11(23,24)13(28,29)30)14(31,32)39-3-5(17)41-15(33,34)10(21,22)12(25,26)27/h5-6H,3-4H2,1-2H3
InChIKeyNZAFXOLNCSIAAZ-UHFFFAOYSA-N
MW680.23 g/mol
LogP6.59
Rot. Bonds15

About methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate

methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate (PubChem CID 129072866) has the molecular formula C16H12F20O6 and a molecular weight of 680.23 g/mol. Its IUPAC name is methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
PubChem CID129072866
Molecular FormulaC16H12F20O6
Molecular Weight680.23 g/mol
Exact Mass680.03
IUPAC Namemethyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
SMILESCOC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F20O6/c1-8(7(37)38-2,4-40-9(19,20)6(18)42-16(35,36)11(23,24)13(28,29)30)14(31,32)39-3-5(17)41-15(33,34)10(21,22)12(25,26)27/h5-6H,3-4H2,1-2H3
InChIKeyNZAFXOLNCSIAAZ-UHFFFAOYSA-N
XLogP6.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The IUPAC name of methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate (CID 129072866) is methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate.
What is the SMILES notation for methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The canonical SMILES for methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate is COC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The InChIKey is NZAFXOLNCSIAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F20O6/c1-8(7(37)38-2,4-40-9(19,20)6(18)42-16(35,36)11(23,24)13(28,29)30)14(31,32)39-3-5(17)41-15(33,34)10(21,22)12(25,26)27/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate has a molecular weight of 680.23 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate is sourced from PubChem (CID 129072866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).