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

C12H18F3NO5 — CID 63869885

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO5/c13-12(14,15)8-20-6-3-10(17)16-4-1-9(2-5-16)21-7-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyASPIXZIDKDIRFK-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.05
Rot. Bonds7

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

2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 63869885) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID63869885
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO5/c13-12(14,15)8-20-6-3-10(17)16-4-1-9(2-5-16)21-7-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyASPIXZIDKDIRFK-UHFFFAOYSA-N
XLogP1.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.05
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)propanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid (CID 63869885) is 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is ASPIXZIDKDIRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c13-12(14,15)8-20-6-3-10(17)16-4-1-9(2-5-16)21-7-11(18)19/h9H,1-8H2,(H,18,19).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 313.27 g/mol, XLogP of 1.05, 7 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)propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).