2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid

C8H11F3N2O3 — CID 62971796

IUPAC2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)5-12-1-3-13(4-2-12)6(14)7(15)16/h1-5H2,(H,15,16)
InChIKeyWMUVHHTTYNMBIV-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.22
Rot. Bonds1

About 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid

2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid (PubChem CID 62971796) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
PubChem CID62971796
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)5-12-1-3-13(4-2-12)6(14)7(15)16/h1-5H2,(H,15,16)
InChIKeyWMUVHHTTYNMBIV-UHFFFAOYSA-N
XLogP-0.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid (CID 62971796) is 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid is O=C(O)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The InChIKey is WMUVHHTTYNMBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c9-8(10,11)5-12-1-3-13(4-2-12)6(14)7(15)16/h1-5H2,(H,15,16).
What are the key properties of 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid has a molecular weight of 240.18 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 62971796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).