5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole

C9H5BrF3NS — CID 23043726

IUPAC5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1nc2cc(CBr)ccc2s1
InChIInChI=1S/C9H5BrF3NS/c10-4-5-1-2-7-6(3-5)14-8(15-7)9(11,12)13/h1-3H,4H2
InChIKeyBIOTUGXSUBMVIZ-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.21
Rot. Bonds1

About 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole

5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 23043726) has the molecular formula C9H5BrF3NS and a molecular weight of 296.11 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole
PubChem CID23043726
Molecular FormulaC9H5BrF3NS
Molecular Weight296.11 g/mol
Exact Mass294.93
IUPAC Name5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1nc2cc(CBr)ccc2s1
InChIInChI=1S/C9H5BrF3NS/c10-4-5-1-2-7-6(3-5)14-8(15-7)9(11,12)13/h1-3H,4H2
InChIKeyBIOTUGXSUBMVIZ-UHFFFAOYSA-N
XLogP4.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.21
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-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole (CID 23043726) is 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1nc2cc(CBr)ccc2s1.
What is the InChIKey of 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is BIOTUGXSUBMVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NS/c10-4-5-1-2-7-6(3-5)14-8(15-7)9(11,12)13/h1-3H,4H2.
What are the key properties of 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole?
5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 296.11 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 23043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).