methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate

C9H3F15O4 — CID 2769356

IUPACmethyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate
SMILESCOC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3
InChIKeyFBGFUFLXPSSLND-UHFFFAOYSA-N
MW460.09 g/mol
LogP4.40
Rot. Bonds8

About methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate

methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate (PubChem CID 2769356) has the molecular formula C9H3F15O4 and a molecular weight of 460.09 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate
PubChem CID2769356
Molecular FormulaC9H3F15O4
Molecular Weight460.09 g/mol
Exact Mass459.98
IUPAC Namemethyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate
SMILESCOC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3
InChIKeyFBGFUFLXPSSLND-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.09
LogP ≤ 54.40
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-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate?
The IUPAC name of methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate (CID 2769356) is methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate?
The canonical SMILES for methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate is COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate?
The InChIKey is FBGFUFLXPSSLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3.
What are the key properties of methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate?
methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate has a molecular weight of 460.09 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]acetate is sourced from PubChem (CID 2769356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).