2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C13H12Cl3F3N2O — CID 3797441

IUPAC2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3F3N2O/c14-12(15,16)11(22)21-6-4-20(5-7-21)10-3-1-2-9(8-10)13(17,18)19/h1-3,8H,4-7H2
InChIKeyPUEXVMSSPAOIMY-UHFFFAOYSA-N
MW375.61 g/mol
LogP3.72
Rot. Bonds1

About 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 3797441) has the molecular formula C13H12Cl3F3N2O and a molecular weight of 375.61 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID3797441
Molecular FormulaC13H12Cl3F3N2O
Molecular Weight375.61 g/mol
Exact Mass374.00
IUPAC Name2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3F3N2O/c14-12(15,16)11(22)21-6-4-20(5-7-21)10-3-1-2-9(8-10)13(17,18)19/h1-3,8H,4-7H2
InChIKeyPUEXVMSSPAOIMY-UHFFFAOYSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 53.72
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 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 3797441) is 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is PUEXVMSSPAOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3F3N2O/c14-12(15,16)11(22)21-6-4-20(5-7-21)10-3-1-2-9(8-10)13(17,18)19/h1-3,8H,4-7H2.
What are the key properties of 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 375.61 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3797441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).