5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole

C6H5ClF3NOS — CID 54203424

IUPAC5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole
SMILESFC(F)(F)COc1ncc(CCl)s1
InChIInChI=1S/C6H5ClF3NOS/c7-1-4-2-11-5(13-4)12-3-6(8,9)10/h2H,1,3H2
InChIKeyPQVGBRQISMOQFG-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.82
Rot. Bonds3

About 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole

5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole (PubChem CID 54203424) has the molecular formula C6H5ClF3NOS and a molecular weight of 231.63 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole
PubChem CID54203424
Molecular FormulaC6H5ClF3NOS
Molecular Weight231.63 g/mol
Exact Mass230.97
IUPAC Name5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole
SMILESFC(F)(F)COc1ncc(CCl)s1
InChIInChI=1S/C6H5ClF3NOS/c7-1-4-2-11-5(13-4)12-3-6(8,9)10/h2H,1,3H2
InChIKeyPQVGBRQISMOQFG-UHFFFAOYSA-N
XLogP2.82
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole (CID 54203424) is 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole is FC(F)(F)COc1ncc(CCl)s1.
What is the InChIKey of 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole?
The InChIKey is PQVGBRQISMOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3NOS/c7-1-4-2-11-5(13-4)12-3-6(8,9)10/h2H,1,3H2.
What are the key properties of 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole?
5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole has a molecular weight of 231.63 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)-1,3-thiazole is sourced from PubChem (CID 54203424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).