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

C19H18ClF3N2O2 — CID 22264972

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClF3N2O2/c20-14-3-1-13(2-4-14)11-24-7-9-25(10-8-24)17(26)12-27-16-6-5-15(21)18(22)19(16)23/h1-6H,7-12H2
InChIKeyACSBPRPZTQUSGC-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.48
Rot. Bonds5

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone (PubChem CID 22264972) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
PubChem CID22264972
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClF3N2O2/c20-14-3-1-13(2-4-14)11-24-7-9-25(10-8-24)17(26)12-27-16-6-5-15(21)18(22)19(16)23/h1-6H,7-12H2
InChIKeyACSBPRPZTQUSGC-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.48
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

2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264628
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone (CID 22264972) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone is O=C(COc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone?
The InChIKey is ACSBPRPZTQUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-14-3-1-13(2-4-14)11-24-7-9-25(10-8-24)17(26)12-27-16-6-5-15(21)18(22)19(16)23/h1-6H,7-12H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone has a molecular weight of 398.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone is sourced from PubChem (CID 22264972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).