2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone

C8H13Cl3N2O — CID 82245855

IUPAC2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)C(Cl)(Cl)Cl)CCN1
InChIInChI=1S/C8H13Cl3N2O/c1-7(2)5-13(4-3-12-7)6(14)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyZUYLFTUEPNJAEM-UHFFFAOYSA-N
MW259.56 g/mol
LogP1.57
Rot. Bonds

About 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone

2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone (PubChem CID 82245855) has the molecular formula C8H13Cl3N2O and a molecular weight of 259.56 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone
PubChem CID82245855
Molecular FormulaC8H13Cl3N2O
Molecular Weight259.56 g/mol
Exact Mass258.01
IUPAC Name2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)C(Cl)(Cl)Cl)CCN1
InChIInChI=1S/C8H13Cl3N2O/c1-7(2)5-13(4-3-12-7)6(14)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyZUYLFTUEPNJAEM-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,3-dimethylpiperazin-1-yl)-2-hydroxypropan-1-one
CID 130635624
(3,3-dimethylpiperazin-1-yl)-[(1S,2S)-2-methylcyclopropyl]methanone
CID 130679550
1-(3,3-dimethylpiperazin-1-yl)-3-methylbutan-1-one
CID 79001578
1-(3,3-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119141401
cycloheptyl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506379
2-cyclopentyl-1-(3,3-dimethylpiperazin-1-yl)ethanone
CID 79506874
(3,3-dimethylpiperazin-1-yl)-(4-methylcyclohexyl)methanone
CID 79507271
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone (CID 82245855) is 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone is CC1(C)CN(C(=O)C(Cl)(Cl)Cl)CCN1.
What is the InChIKey of 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone?
The InChIKey is ZUYLFTUEPNJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3N2O/c1-7(2)5-13(4-3-12-7)6(14)8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone?
2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone has a molecular weight of 259.56 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(3,3-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 82245855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).