5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C12H9ClF3NS — CID 2783006

IUPAC5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
InChIKeyJQVJAQPUFIIRJP-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.88
Rot. Bonds2

About 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 2783006) has the molecular formula C12H9ClF3NS and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID2783006
Molecular FormulaC12H9ClF3NS
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC Name5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
InChIKeyJQVJAQPUFIIRJP-UHFFFAOYSA-N
XLogP4.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 2783006) is 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is JQVJAQPUFIIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 291.73 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2783006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).