1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)

C11H14F6N2O5 — CID 135148791

IUPAC1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESC=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.2C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;2*3-2(4,5)1(6)7/h2,8H,1,3-6H2;2*(H,6,7)
InChIKeyPULWXPCFSHHBIK-UHFFFAOYSA-N
MW368.23 g/mol
LogP0.87
Rot. Bonds1

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

1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 135148791) has the molecular formula C11H14F6N2O5 and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID135148791
Molecular FormulaC11H14F6N2O5
Molecular Weight368.23 g/mol
Exact Mass368.08
IUPAC Name1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESC=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.2C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;2*3-2(4,5)1(6)7/h2,8H,1,3-6H2;2*(H,6,7)
InChIKeyPULWXPCFSHHBIK-UHFFFAOYSA-N
XLogP0.87
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

n-(2-aminoethyl)maleimide, trifluoroacetate salt
CID 16212752
1-(3-Aminopiperidin-1-yl)prop-2-en-1-one; trifluoroacetic acid
CID 122236435
1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one tris(trifluoroacetate)
CID 145913000
N'-(trifluoroacetyl)-N'-(allyl)-ethylenediamine trifluoroacetate
CID 19974025
1-(Piperazin-1-yl)prop-2-en-1-one; trifluoroacetic acid
CID 75466607
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[2-(prop-2-enylamino)ethyl]acetamide
CID 88402695
1-(2,6-Dimethylpiperazin-1-yl)prop-2-en-1-one; trifluoroacetic acid
CID 119030995
1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one; trifluoroacetic acid
CID 135148645
1-(3-Methylpiperazin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 135148647
1-[(2R,5S)-2,5-Dimethylpiperazin-1-YL]prop-2-EN-1-one 2,2,2-trifluoroacetic acid
CID 146236376
1-(2-(Piperazin-1-yl)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155290039
2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 156064194

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid) (CID 135148791) is 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid) is C=CC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PULWXPCFSHHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.2C2HF3O2/c1-2-7(10)9-5-3-8-4-6-9;2*3-2(4,5)1(6)7/h2,8H,1,3-6H2;2*(H,6,7).
What are the key properties of 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid)?
1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 368.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylprop-2-en-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 135148791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).