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

C10H18F3NO3 — CID 82532250

IUPAC2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCCCNCCOCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-2-3-4-14-5-6-16-7-8-17-9(15)10(11,12)13/h14H,2-8H2,1H3
InChIKeyPLLCKXHYLOIFDX-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.50
Rot. Bonds9

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

2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 82532250) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate
PubChem CID82532250
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCCCNCCOCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-2-3-4-14-5-6-16-7-8-17-9(15)10(11,12)13/h14H,2-8H2,1H3
InChIKeyPLLCKXHYLOIFDX-UHFFFAOYSA-N
XLogP1.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate (CID 82532250) is 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate is CCCCNCCOCCOC(=O)C(F)(F)F.
What is the InChIKey of 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate?
The InChIKey is PLLCKXHYLOIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-2-3-4-14-5-6-16-7-8-17-9(15)10(11,12)13/h14H,2-8H2,1H3.
What are the key properties of 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate?
2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 257.25 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)ethoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 82532250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).