1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid

C17H27F3N2O3 — CID 90101929

IUPAC1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid
SMILESC#CCCCCCCCCC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15(18)17-13-11-16-12-14-17;3-2(4,5)1(6)7/h1,16H,3-14H2;(H,6,7)
InChIKeyLOQNELALDTWYOR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.81
Rot. Bonds8

About 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid

1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid (PubChem CID 90101929) has the molecular formula C17H27F3N2O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid
PubChem CID90101929
Molecular FormulaC17H27F3N2O3
Molecular Weight364.41 g/mol
Exact Mass364.20
IUPAC Name1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid
SMILESC#CCCCCCCCCC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15(18)17-13-11-16-12-14-17;3-2(4,5)1(6)7/h1,16H,3-14H2;(H,6,7)
InChIKeyLOQNELALDTWYOR-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid (CID 90101929) is 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid is C#CCCCCCCCCC(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LOQNELALDTWYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15(18)17-13-11-16-12-14-17;3-2(4,5)1(6)7/h1,16H,3-14H2;(H,6,7).
What are the key properties of 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid?
1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90101929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).