2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid

C12H20F3NO4 — CID 63905485

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-19-7-1-4-16-5-2-10(3-6-16)20-8-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyHRJSEFPJJIXNDJ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.52
Rot. Bonds8

About 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid

2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid (PubChem CID 63905485) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid
PubChem CID63905485
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-19-7-1-4-16-5-2-10(3-6-16)20-8-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyHRJSEFPJJIXNDJ-UHFFFAOYSA-N
XLogP1.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.52
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-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid (CID 63905485) is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is HRJSEFPJJIXNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c13-12(14,15)9-19-7-1-4-16-5-2-10(3-6-16)20-8-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 299.29 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63905485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).