1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

C9H13F3N2O3 — CID 75466607

IUPAC1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;3-2(4,5)1(6)7/h2,8H,1,3-6H2;(H,6,7)
InChIKeyHFKKWCFDFKMUHD-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.24
Rot. Bonds1

About 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 75466607) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID75466607
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;3-2(4,5)1(6)7/h2,8H,1,3-6H2;(H,6,7)
InChIKeyHFKKWCFDFKMUHD-UHFFFAOYSA-N
XLogP0.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 75466607) is 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HFKKWCFDFKMUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;3-2(4,5)1(6)7/h2,8H,1,3-6H2;(H,6,7).
What are the key properties of 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 254.21 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75466607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).