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

C19H16ClF3N2O2 — CID 110358816

IUPAC1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2/c20-13-3-1-12(2-4-13)16(26)11-24-7-9-25(10-8-24)19(27)14-5-6-15(21)18(23)17(14)22/h1-6H,7-11H2
InChIKeyCHRXBHBKGZXIHG-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.40
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 110358816) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID110358816
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2/c20-13-3-1-12(2-4-13)16(26)11-24-7-9-25(10-8-24)19(27)14-5-6-15(21)18(23)17(14)22/h1-6H,7-11H2
InChIKeyCHRXBHBKGZXIHG-UHFFFAOYSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110358779
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
1-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 110358782
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110358781
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978
4-[2-(4-chlorophenyl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110358821
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
CID 110803209
2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358987

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (CID 110358816) is 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is CHRXBHBKGZXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c20-13-3-1-12(2-4-13)16(26)11-24-7-9-25(10-8-24)19(27)14-5-6-15(21)18(23)17(14)22/h1-6H,7-11H2.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 396.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110358816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).