2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate

C13H11F13O5 — CID 91076129

IUPAC2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate
SMILESC=C(F)C(F)(F)OC(C)(F)C(F)(F)OC(F)(COCC(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F13O5/c1-6(14)11(20,21)30-8(2,15)13(25,26)31-9(16,12(22,23)24)4-28-3-7(27)29-5-10(17,18)19/h1,3-5H2,2H3
InChIKeyZSGUHFDMONHKRJ-UHFFFAOYSA-N
MW494.20 g/mol
LogP4.72
Rot. Bonds11

About 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate

2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate (PubChem CID 91076129) has the molecular formula C13H11F13O5 and a molecular weight of 494.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate
PubChem CID91076129
Molecular FormulaC13H11F13O5
Molecular Weight494.20 g/mol
Exact Mass494.04
IUPAC Name2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate
SMILESC=C(F)C(F)(F)OC(C)(F)C(F)(F)OC(F)(COCC(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F13O5/c1-6(14)11(20,21)30-8(2,15)13(25,26)31-9(16,12(22,23)24)4-28-3-7(27)29-5-10(17,18)19/h1,3-5H2,2H3
InChIKeyZSGUHFDMONHKRJ-UHFFFAOYSA-N
XLogP4.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.20
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate (CID 91076129) is 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate is C=C(F)C(F)(F)OC(C)(F)C(F)(F)OC(F)(COCC(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate?
The InChIKey is ZSGUHFDMONHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O5/c1-6(14)11(20,21)30-8(2,15)13(25,26)31-9(16,12(22,23)24)4-28-3-7(27)29-5-10(17,18)19/h1,3-5H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate?
2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate has a molecular weight of 494.20 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2,3,3,3-tetrafluoro-2-[1,1,2-trifluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]acetate is sourced from PubChem (CID 91076129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).