2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate

C12H21F3O5 — CID 526867

IUPAC2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCCCOCCOCCOCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O5/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11(16)12(13,14)15/h2-10H2,1H3
InChIKeyUWKAFJGNHCNKJN-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.94
Rot. Bonds12

About 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate

2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 526867) has the molecular formula C12H21F3O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate
PubChem CID526867
Molecular FormulaC12H21F3O5
Molecular Weight302.29 g/mol
Exact Mass302.13
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCCCOCCOCCOCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O5/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11(16)12(13,14)15/h2-10H2,1H3
InChIKeyUWKAFJGNHCNKJN-UHFFFAOYSA-N
XLogP1.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate (CID 526867) is 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate is CCCCOCCOCCOCCOC(=O)C(F)(F)F.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate?
The InChIKey is UWKAFJGNHCNKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O5/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11(16)12(13,14)15/h2-10H2,1H3.
What are the key properties of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate?
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 302.29 g/mol, XLogP of 1.94, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 526867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).