2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid

C8H13F3N2O4 — CID 131730749

IUPAC2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCNCC1
InChIInChI=1S/C6H12N2O2.C2HF3O2/c9-6(10)5-8-3-1-7-2-4-8;3-2(4,5)1(6)7/h7H,1-5H2,(H,9,10);(H,6,7)
InChIKeyIHXFRIKUCDQORZ-UHFFFAOYSA-N
MW258.20 g/mol
LogP-0.39
Rot. Bonds2

About 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid

2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 131730749) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid
PubChem CID131730749
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCNCC1
InChIInChI=1S/C6H12N2O2.C2HF3O2/c9-6(10)5-8-3-1-7-2-4-8;3-2(4,5)1(6)7/h7H,1-5H2,(H,9,10);(H,6,7)
InChIKeyIHXFRIKUCDQORZ-UHFFFAOYSA-N
XLogP-0.39
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid (CID 131730749) is 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IHXFRIKUCDQORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2.C2HF3O2/c9-6(10)5-8-3-1-7-2-4-8;3-2(4,5)1(6)7/h7H,1-5H2,(H,9,10);(H,6,7).
What are the key properties of 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid?
2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 258.20 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131730749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).