1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid

C8H13F3N2O3 — CID 172827555

IUPAC1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-7-3-4-8(2)6(9)5-7;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7)
InChIKeyVBQSVJKMNQSKHW-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.02
Rot. Bonds

About 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid

1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 172827555) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID172827555
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-7-3-4-8(2)6(9)5-7;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7)
InChIKeyVBQSVJKMNQSKHW-UHFFFAOYSA-N
XLogP0.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid (CID 172827555) is 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid is CN1CCN(C)C(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VBQSVJKMNQSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C2HF3O2/c1-7-3-4-8(2)6(9)5-7;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7).
What are the key properties of 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid?
1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172827555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).