4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole

C13H19ClF3N3S — CID 62968415

IUPAC4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(CCCc2nc(CCl)cs2)CC1
InChIInChI=1S/C13H19ClF3N3S/c14-8-11-9-21-12(18-11)2-1-3-19-4-6-20(7-5-19)10-13(15,16)17/h9H,1-8,10H2
InChIKeyHTUCRHQXFDQEEQ-UHFFFAOYSA-N
MW341.83 g/mol
LogP2.99
Rot. Bonds6

About 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole

4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole (PubChem CID 62968415) has the molecular formula C13H19ClF3N3S and a molecular weight of 341.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
PubChem CID62968415
Molecular FormulaC13H19ClF3N3S
Molecular Weight341.83 g/mol
Exact Mass341.09
IUPAC Name4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(CCCc2nc(CCl)cs2)CC1
InChIInChI=1S/C13H19ClF3N3S/c14-8-11-9-21-12(18-11)2-1-3-19-4-6-20(7-5-19)10-13(15,16)17/h9H,1-8,10H2
InChIKeyHTUCRHQXFDQEEQ-UHFFFAOYSA-N
XLogP2.99
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole (CID 62968415) is 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole is FC(F)(F)CN1CCN(CCCc2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The InChIKey is HTUCRHQXFDQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3S/c14-8-11-9-21-12(18-11)2-1-3-19-4-6-20(7-5-19)10-13(15,16)17/h9H,1-8,10H2.
What are the key properties of 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole has a molecular weight of 341.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole is sourced from PubChem (CID 62968415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).