1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone

C10H18F3N3OS — CID 114187756

IUPAC1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone
SMILESCN1CCN(C(=O)CNCCSC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3OS/c1-15-3-5-16(6-4-15)9(17)8-14-2-7-18-10(11,12)13/h14H,2-8H2,1H3
InChIKeyCYHJHCRITNNYRI-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.60
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone

1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone (PubChem CID 114187756) has the molecular formula C10H18F3N3OS and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone
PubChem CID114187756
Molecular FormulaC10H18F3N3OS
Molecular Weight285.34 g/mol
Exact Mass285.11
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone
SMILESCN1CCN(C(=O)CNCCSC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3OS/c1-15-3-5-16(6-4-15)9(17)8-14-2-7-18-10(11,12)13/h14H,2-8H2,1H3
InChIKeyCYHJHCRITNNYRI-UHFFFAOYSA-N
XLogP0.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone (CID 114187756) is 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone is CN1CCN(C(=O)CNCCSC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone?
The InChIKey is CYHJHCRITNNYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3OS/c1-15-3-5-16(6-4-15)9(17)8-14-2-7-18-10(11,12)13/h14H,2-8H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone has a molecular weight of 285.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone is sourced from PubChem (CID 114187756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).