2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone

C18H16ClF3N2O — CID 113081149

IUPAC2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H16ClF3N2O/c19-13-3-1-12(2-4-13)11-16(25)24-9-7-23(8-10-24)15-6-5-14(20)17(21)18(15)22/h1-6H,7-11H2
InChIKeyLTSKXWXRADEXGH-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.65
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone (PubChem CID 113081149) has the molecular formula C18H16ClF3N2O and a molecular weight of 368.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone
PubChem CID113081149
Molecular FormulaC18H16ClF3N2O
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H16ClF3N2O/c19-13-3-1-12(2-4-13)11-16(25)24-9-7-23(8-10-24)15-6-5-14(20)17(21)18(15)22/h1-6H,7-11H2
InChIKeyLTSKXWXRADEXGH-UHFFFAOYSA-N
XLogP3.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone (CID 113081149) is 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is LTSKXWXRADEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O/c19-13-3-1-12(2-4-13)11-16(25)24-9-7-23(8-10-24)15-6-5-14(20)17(21)18(15)22/h1-6H,7-11H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 368.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 113081149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).