3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid

C12H20F3NO4 — CID 63903983

IUPAC3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-19-8-6-16-4-1-10(2-5-16)20-7-3-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyHSGPJUPGOFJKLF-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.52
Rot. Bonds8

About 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid

3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63903983) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63903983
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)9-19-8-6-16-4-1-10(2-5-16)20-7-3-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyHSGPJUPGOFJKLF-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 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid (CID 63903983) is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is HSGPJUPGOFJKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c13-12(14,15)9-19-8-6-16-4-1-10(2-5-16)20-7-3-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic 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 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63903983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).