2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid

C11H20F3NO3 — CID 79810074

IUPAC2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCCC(CC)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-10(4-2,9(16)17)15-6-5-7-18-8-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeySOMGZBYJMUGIJS-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.19
Rot. Bonds9

About 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid

2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (PubChem CID 79810074) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
PubChem CID79810074
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCCC(CC)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-10(4-2,9(16)17)15-6-5-7-18-8-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeySOMGZBYJMUGIJS-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (CID 79810074) is 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is CCC(CC)(NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The InChIKey is SOMGZBYJMUGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-3-10(4-2,9(16)17)15-6-5-7-18-8-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is sourced from PubChem (CID 79810074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).