2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid

C11H18F3NO4 — CID 43469685

IUPAC2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-2-3-4-8(10(17)18)15-9(16)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGBSGACFXJSCLKM-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.72
Rot. Bonds9

About 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid

2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid (PubChem CID 43469685) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
PubChem CID43469685
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-2-3-4-8(10(17)18)15-9(16)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGBSGACFXJSCLKM-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.72
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-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid (CID 43469685) is 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid is CCCCC(NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
The InChIKey is GBSGACFXJSCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-2-3-4-8(10(17)18)15-9(16)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid?
2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 43469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).