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

C13H19ClF3N3S — CID 62968595

IUPAC4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
SMILESCCC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H19ClF3N3S/c1-2-11(12-18-10(7-14)8-21-12)20-5-3-19(4-6-20)9-13(15,16)17/h8,11H,2-7,9H2,1H3
InChIKeyTZLMJWBERYCDOE-UHFFFAOYSA-N
MW341.83 g/mol
LogP3.51
Rot. Bonds5

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

4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole (PubChem CID 62968595) has the molecular formula C13H19ClF3N3S and a molecular weight of 341.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
PubChem CID62968595
Molecular FormulaC13H19ClF3N3S
Molecular Weight341.83 g/mol
Exact Mass341.09
IUPAC Name4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole
SMILESCCC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H19ClF3N3S/c1-2-11(12-18-10(7-14)8-21-12)20-5-3-19(4-6-20)9-13(15,16)17/h8,11H,2-7,9H2,1H3
InChIKeyTZLMJWBERYCDOE-UHFFFAOYSA-N
XLogP3.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 53.51
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-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole (CID 62968595) is 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole is CCC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
The InChIKey is TZLMJWBERYCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3S/c1-2-11(12-18-10(7-14)8-21-12)20-5-3-19(4-6-20)9-13(15,16)17/h8,11H,2-7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole has a molecular weight of 341.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,3-thiazole is sourced from PubChem (CID 62968595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).