4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C15H18ClF3N2O — CID 5222838

IUPAC4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18ClF3N2O/c16-6-2-5-14(22)21-9-7-20(8-10-21)13-4-1-3-12(11-13)15(17,18)19/h1,3-4,11H,2,5-10H2
InChIKeyYUHQFXLEXHALSJ-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.37
Rot. Bonds4

About 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 5222838) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID5222838
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18ClF3N2O/c16-6-2-5-14(22)21-9-7-20(8-10-21)13-4-1-3-12(11-13)15(17,18)19/h1,3-4,11H,2,5-10H2
InChIKeyYUHQFXLEXHALSJ-UHFFFAOYSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-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-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 32746601
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 55740540
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
CID 16884528
3-chloro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 33233825
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 5222838) is 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is YUHQFXLEXHALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O/c16-6-2-5-14(22)21-9-7-20(8-10-21)13-4-1-3-12(11-13)15(17,18)19/h1,3-4,11H,2,5-10H2.
What are the key properties of 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 334.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 5222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).