3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid

C9H13F3N2O3 — CID 54898365

IUPAC3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)8(17)14-5-3-13(4-6-14)2-1-7(15)16/h1-6H2,(H,15,16)
InChIKeyDLAUXJCUAJUNGA-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.17
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid

3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid (PubChem CID 54898365) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
PubChem CID54898365
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)8(17)14-5-3-13(4-6-14)2-1-7(15)16/h1-6H2,(H,15,16)
InChIKeyDLAUXJCUAJUNGA-UHFFFAOYSA-N
XLogP0.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid (CID 54898365) is 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is DLAUXJCUAJUNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)8(17)14-5-3-13(4-6-14)2-1-7(15)16/h1-6H2,(H,15,16).
What are the key properties of 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 54898365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).