1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid

C10H17F3N2O4 — CID 172797562

IUPAC1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O2.C2HF3O2/c1-12-6-2-4-10-5-3-9-7-8(10)11;3-2(4,5)1(6)7/h9H,2-7H2,1H3;(H,6,7)
InChIKeyQKLZKIHRQXLXKG-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.09
Rot. Bonds4

About 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid

1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 172797562) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID172797562
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O2.C2HF3O2/c1-12-6-2-4-10-5-3-9-7-8(10)11;3-2(4,5)1(6)7/h9H,2-7H2,1H3;(H,6,7)
InChIKeyQKLZKIHRQXLXKG-UHFFFAOYSA-N
XLogP0.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid (CID 172797562) is 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid is COCCCN1CCNCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QKLZKIHRQXLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.C2HF3O2/c1-12-6-2-4-10-5-3-9-7-8(10)11;3-2(4,5)1(6)7/h9H,2-7H2,1H3;(H,6,7).
What are the key properties of 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 286.25 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172797562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).