2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid

C8H10F2N2O6 — CID 176888026

IUPAC2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(C(=O)O)(C(F)F)C1
InChIInChI=1S/C8H10F2N2O6/c9-4(10)8(5(13)14)3-11(6(15)16)1-2-12(8)7(17)18/h4H,1-3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUQDCBMMPLYYAOZ-UHFFFAOYSA-N
MW268.17 g/mol
LogP0.05
Rot. Bonds2

About 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid

2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid (PubChem CID 176888026) has the molecular formula C8H10F2N2O6 and a molecular weight of 268.17 g/mol. Its IUPAC name is 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid
PubChem CID176888026
Molecular FormulaC8H10F2N2O6
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(C(=O)O)(C(F)F)C1
InChIInChI=1S/C8H10F2N2O6/c9-4(10)8(5(13)14)3-11(6(15)16)1-2-12(8)7(17)18/h4H,1-3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUQDCBMMPLYYAOZ-UHFFFAOYSA-N
XLogP0.05
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid?
The IUPAC name of 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid (CID 176888026) is 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid?
The canonical SMILES for 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid is O=C(O)N1CCN(C(=O)O)C(C(=O)O)(C(F)F)C1.
What is the InChIKey of 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid?
The InChIKey is UQDCBMMPLYYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O6/c9-4(10)8(5(13)14)3-11(6(15)16)1-2-12(8)7(17)18/h4H,1-3H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid?
2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid has a molecular weight of 268.17 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)piperazine-1,2,4-tricarboxylic acid is sourced from PubChem (CID 176888026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).