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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Related Compounds

1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87238358
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
1-piperazin-1-ylpentadecan-1-one
CID 126705881
2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
CID 114028499
1-(3-hydroxyazetidin-1-yl)hept-6-yn-1-one
CID 103909260
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
CID 84714810
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742

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).