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

C10H13ClF3N3S — CID 55140387

IUPAC4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(c2nc(CCl)cs2)CC1
InChIInChI=1S/C10H13ClF3N3S/c11-5-8-6-18-9(15-8)17-3-1-16(2-4-17)7-10(12,13)14/h6H,1-5,7H2
InChIKeyCPJLMFRJLWNPAJ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.57
Rot. Bonds3

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

4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 55140387) has the molecular formula C10H13ClF3N3S and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole
PubChem CID55140387
Molecular FormulaC10H13ClF3N3S
Molecular Weight299.75 g/mol
Exact Mass299.05
IUPAC Name4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(c2nc(CCl)cs2)CC1
InChIInChI=1S/C10H13ClF3N3S/c11-5-8-6-18-9(15-8)17-3-1-16(2-4-17)7-10(12,13)14/h6H,1-5,7H2
InChIKeyCPJLMFRJLWNPAJ-UHFFFAOYSA-N
XLogP2.57
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.57
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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole (CID 55140387) is 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole is FC(F)(F)CN1CCN(c2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is CPJLMFRJLWNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3S/c11-5-8-6-18-9(15-8)17-3-1-16(2-4-17)7-10(12,13)14/h6H,1-5,7H2.
What are the key properties of 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole?
4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 299.75 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 55140387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).