1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C13H24F3N3O2 — CID 103205382

IUPAC1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCCCCCN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c14-13(15,16)11-21-10-12(20)19-8-6-18(7-9-19)5-3-1-2-4-17/h1-11,17H2
InChIKeyWBJCYZUIFDJDLW-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.84
Rot. Bonds8

About 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103205382) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103205382
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCCCCCN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c14-13(15,16)11-21-10-12(20)19-8-6-18(7-9-19)5-3-1-2-4-17/h1-11,17H2
InChIKeyWBJCYZUIFDJDLW-UHFFFAOYSA-N
XLogP0.84
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminobutyl)piperazin-1-yl]-2-ethoxyethanone
CID 43251793
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
methyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 174315697
2-(2-aminoethoxy)-1-(4-propylpiperazin-1-yl)ethanone
CID 79463496
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103209576
2-ethoxy-1-[4-(2-fluoroethyl)piperazin-1-yl]ethanone
CID 119104737
2,2,2-trifluoroethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 63373740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103205382) is 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is NCCCCCN1CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is WBJCYZUIFDJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c14-13(15,16)11-21-10-12(20)19-8-6-18(7-9-19)5-3-1-2-4-17/h1-11,17H2.
What are the key properties of 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 311.35 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103205382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).