2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone

C10H14Cl4N2O2 — CID 840950

IUPAC2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(Cl)Cl)[C@@H](C)CN1C(=O)C(Cl)Cl
InChIInChI=1S/C10H14Cl4N2O2/c1-5-3-16(10(18)8(13)14)6(2)4-15(5)9(17)7(11)12/h5-8H,3-4H2,1-2H3/t5-,6+
InChIKeySDOONCCYDHUSEZ-OLQVQODUSA-N
MW336.05 g/mol
LogP2.04
Rot. Bonds2

About 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone

2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 840950) has the molecular formula C10H14Cl4N2O2 and a molecular weight of 336.05 g/mol. Its IUPAC name is 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID840950
Molecular FormulaC10H14Cl4N2O2
Molecular Weight336.05 g/mol
Exact Mass333.98
IUPAC Name2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(Cl)Cl)[C@@H](C)CN1C(=O)C(Cl)Cl
InChIInChI=1S/C10H14Cl4N2O2/c1-5-3-16(10(18)8(13)14)6(2)4-15(5)9(17)7(11)12/h5-8H,3-4H2,1-2H3/t5-,6+
InChIKeySDOONCCYDHUSEZ-OLQVQODUSA-N
XLogP2.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone (CID 840950) is 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)C(Cl)Cl)[C@@H](C)CN1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SDOONCCYDHUSEZ-OLQVQODUSA-N. The full InChI is InChI=1S/C10H14Cl4N2O2/c1-5-3-16(10(18)8(13)14)6(2)4-15(5)9(17)7(11)12/h5-8H,3-4H2,1-2H3/t5-,6+.
What are the key properties of 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone?
2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 336.05 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 840950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).