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

C9H13F3N2O3 — CID 62318127

IUPAC2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-6(7(15)16)13-2-4-14(5-3-13)8(17)9(10,11)12/h6H,2-5H2,1H3,(H,15,16)
InChIKeySVYXHFHUIKLSRG-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.17
Rot. Bonds2

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

2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid (PubChem CID 62318127) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
PubChem CID62318127
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-6(7(15)16)13-2-4-14(5-3-13)8(17)9(10,11)12/h6H,2-5H2,1H3,(H,15,16)
InChIKeySVYXHFHUIKLSRG-UHFFFAOYSA-N
XLogP0.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid (CID 62318127) is 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is SVYXHFHUIKLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-6(7(15)16)13-2-4-14(5-3-13)8(17)9(10,11)12/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid?
2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62318127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).