2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C11H12Cl3N3O — CID 885984

IUPAC2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O/c12-11(13,14)10(18)17-7-5-16(6-8-17)9-3-1-2-4-15-9/h1-4H,5-8H2
InChIKeyFXESXDMBOQQDRL-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.10
Rot. Bonds1

About 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 885984) has the molecular formula C11H12Cl3N3O and a molecular weight of 308.60 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID885984
Molecular FormulaC11H12Cl3N3O
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O/c12-11(13,14)10(18)17-7-5-16(6-8-17)9-3-1-2-4-15-9/h1-4H,5-8H2
InChIKeyFXESXDMBOQQDRL-UHFFFAOYSA-N
XLogP2.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 62832845
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
2,2-dimethyl-3-oxo-N-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108957240
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 3509836
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
2-(4-methoxyphenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110436668
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 885984) is 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is FXESXDMBOQQDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N3O/c12-11(13,14)10(18)17-7-5-16(6-8-17)9-3-1-2-4-15-9/h1-4H,5-8H2.
What are the key properties of 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 308.60 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 885984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).