2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid

C12H19F3N2O4 — CID 115521214

IUPAC2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)4-1-5-16-11(20)17-6-2-9(3-7-17)21-8-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeyXDLXGHVYXWHBIE-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds6

About 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid

2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid (PubChem CID 115521214) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid
PubChem CID115521214
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)4-1-5-16-11(20)17-6-2-9(3-7-17)21-8-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeyXDLXGHVYXWHBIE-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.60
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-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid (CID 115521214) is 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(C(=O)NCCCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is XDLXGHVYXWHBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)4-1-5-16-11(20)17-6-2-9(3-7-17)21-8-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid?
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 115521214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).