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

C11H15ClF3N3S — CID 62968593

IUPAC4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C11H15ClF3N3S/c12-5-9-7-19-10(16-9)6-17-1-3-18(4-2-17)8-11(13,14)15/h7H,1-6,8H2
InChIKeyWGVXYJGHMUDMPZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.56
Rot. Bonds4

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

4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 62968593) has the molecular formula C11H15ClF3N3S and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID62968593
Molecular FormulaC11H15ClF3N3S
Molecular Weight313.78 g/mol
Exact Mass313.06
IUPAC Name4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)CN1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C11H15ClF3N3S/c12-5-9-7-19-10(16-9)6-17-1-3-18(4-2-17)8-11(13,14)15/h7H,1-6,8H2
InChIKeyWGVXYJGHMUDMPZ-UHFFFAOYSA-N
XLogP2.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.56
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]methyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 62968593) is 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole is FC(F)(F)CN1CCN(Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WGVXYJGHMUDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3S/c12-5-9-7-19-10(16-9)6-17-1-3-18(4-2-17)8-11(13,14)15/h7H,1-6,8H2.
What are the key properties of 4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole?
4-(chloromethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 313.78 g/mol, XLogP of 2.56, 4 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]methyl]-1,3-thiazole is sourced from PubChem (CID 62968593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).