3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one

C9H12ClF3N2O2 — CID 108567622

IUPAC3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12ClF3N2O2/c10-2-1-7(16)14-3-5-15(6-4-14)8(17)9(11,12)13/h1-6H2
InChIKeyJAJDEGKWTFJXQX-UHFFFAOYSA-N
MW272.65 g/mol
LogP0.85
Rot. Bonds2

About 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one

3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one (PubChem CID 108567622) has the molecular formula C9H12ClF3N2O2 and a molecular weight of 272.65 g/mol. Its IUPAC name is 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
PubChem CID108567622
Molecular FormulaC9H12ClF3N2O2
Molecular Weight272.65 g/mol
Exact Mass272.05
IUPAC Name3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12ClF3N2O2/c10-2-1-7(16)14-3-5-15(6-4-14)8(17)9(11,12)13/h1-6H2
InChIKeyJAJDEGKWTFJXQX-UHFFFAOYSA-N
XLogP0.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543720
3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 121201944
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593
2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 144646918
4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
CID 122439246
2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108543731
2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108543737
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
CID 121203165
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one (CID 108567622) is 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one is O=C(CCCl)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is JAJDEGKWTFJXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O2/c10-2-1-7(16)14-3-5-15(6-4-14)8(17)9(11,12)13/h1-6H2.
What are the key properties of 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 272.65 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108567622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).