7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole

C15H9BrF3NS — CID 57432015

IUPAC7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3cccc(CBr)c3s2)cc1
InChIInChI=1S/C15H9BrF3NS/c16-8-10-2-1-3-12-13(10)21-14(20-12)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2
InChIKeyCEGWOPWFEOPUJF-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.88
Rot. Bonds2

About 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole

7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole (PubChem CID 57432015) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
PubChem CID57432015
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3cccc(CBr)c3s2)cc1
InChIInChI=1S/C15H9BrF3NS/c16-8-10-2-1-3-12-13(10)21-14(20-12)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2
InChIKeyCEGWOPWFEOPUJF-UHFFFAOYSA-N
XLogP5.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole (CID 57432015) is 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole is FC(F)(F)c1ccc(-c2nc3cccc(CBr)c3s2)cc1.
What is the InChIKey of 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The InChIKey is CEGWOPWFEOPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-8-10-2-1-3-12-13(10)21-14(20-12)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2.
What are the key properties of 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole has a molecular weight of 372.21 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 57432015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).