2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C12H15ClF3N3OS — CID 62969696

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3N3OS/c13-6-9-7-21-10(17-9)5-11(20)19-3-1-18(2-4-19)8-12(14,15)16/h7H,1-6,8H2
InChIKeyHUGLXZANVFUPEE-UHFFFAOYSA-N
MW341.79 g/mol
LogP2.13
Rot. Bonds4

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 62969696) has the molecular formula C12H15ClF3N3OS and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID62969696
Molecular FormulaC12H15ClF3N3OS
Molecular Weight341.79 g/mol
Exact Mass341.06
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3N3OS/c13-6-9-7-21-10(17-9)5-11(20)19-3-1-18(2-4-19)8-12(14,15)16/h7H,1-6,8H2
InChIKeyHUGLXZANVFUPEE-UHFFFAOYSA-N
XLogP2.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 62969696) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(Cc1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is HUGLXZANVFUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3OS/c13-6-9-7-21-10(17-9)5-11(20)19-3-1-18(2-4-19)8-12(14,15)16/h7H,1-6,8H2.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 341.79 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 62969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).