4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one

C9H14ClFN2O2 — CID 167908872

IUPAC4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one
SMILESCC1NC(=O)C(C)N(C(=O)C(F)Cl)C1C
InChIInChI=1S/C9H14ClFN2O2/c1-4-5(2)13(9(15)7(10)11)6(3)8(14)12-4/h4-7H,1-3H3,(H,12,14)
InChIKeySHRGJNLGYMZNMC-UHFFFAOYSA-N
MW236.67 g/mol
LogP0.64
Rot. Bonds1

About 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one

4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one (PubChem CID 167908872) has the molecular formula C9H14ClFN2O2 and a molecular weight of 236.67 g/mol. Its IUPAC name is 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one
PubChem CID167908872
Molecular FormulaC9H14ClFN2O2
Molecular Weight236.67 g/mol
Exact Mass236.07
IUPAC Name4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one
SMILESCC1NC(=O)C(C)N(C(=O)C(F)Cl)C1C
InChIInChI=1S/C9H14ClFN2O2/c1-4-5(2)13(9(15)7(10)11)6(3)8(14)12-4/h4-7H,1-3H3,(H,12,14)
InChIKeySHRGJNLGYMZNMC-UHFFFAOYSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one?
The IUPAC name of 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one (CID 167908872) is 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one?
The canonical SMILES for 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one is CC1NC(=O)C(C)N(C(=O)C(F)Cl)C1C.
What is the InChIKey of 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one?
The InChIKey is SHRGJNLGYMZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClFN2O2/c1-4-5(2)13(9(15)7(10)11)6(3)8(14)12-4/h4-7H,1-3H3,(H,12,14).
What are the key properties of 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one?
4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one has a molecular weight of 236.67 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2-fluoroacetyl)-3,5,6-trimethylpiperazin-2-one is sourced from PubChem (CID 167908872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).