methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate

C11H13F9O3 — CID 58275059

IUPACmethyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate
SMILESCOC(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H13F9O3/c1-22-7(21)2-23-6-8(3-9(12,13)14,4-10(15,16)17)5-11(18,19)20/h2-6H2,1H3
InChIKeyJXDFPMXZFMYYFZ-UHFFFAOYSA-N
MW364.20 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate

methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate (PubChem CID 58275059) has the molecular formula C11H13F9O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate
PubChem CID58275059
Molecular FormulaC11H13F9O3
Molecular Weight364.20 g/mol
Exact Mass364.07
IUPAC Namemethyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate
SMILESCOC(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H13F9O3/c1-22-7(21)2-23-6-8(3-9(12,13)14,4-10(15,16)17)5-11(18,19)20/h2-6H2,1H3
InChIKeyJXDFPMXZFMYYFZ-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate?
The IUPAC name of methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate (CID 58275059) is methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate.
What is the SMILES notation for methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate?
The canonical SMILES for methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate is COC(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate?
The InChIKey is JXDFPMXZFMYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9O3/c1-22-7(21)2-23-6-8(3-9(12,13)14,4-10(15,16)17)5-11(18,19)20/h2-6H2,1H3.
What are the key properties of methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate?
methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate has a molecular weight of 364.20 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetate is sourced from PubChem (CID 58275059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).