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

C8H3BrF3NS — CID 86719506

IUPAC2-bromo-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(Br)nc2c1
InChIInChI=1S/C8H3BrF3NS/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H
InChIKeyWMXDKCYJYDOKIE-UHFFFAOYSA-N
MW282.08 g/mol
LogP4.08
Rot. Bonds

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

2-bromo-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 86719506) has the molecular formula C8H3BrF3NS and a molecular weight of 282.08 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID86719506
Molecular FormulaC8H3BrF3NS
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Name2-bromo-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(Br)nc2c1
InChIInChI=1S/C8H3BrF3NS/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H
InChIKeyWMXDKCYJYDOKIE-UHFFFAOYSA-N
XLogP4.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole (CID 86719506) is 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2sc(Br)nc2c1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is WMXDKCYJYDOKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NS/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H.
What are the key properties of 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole?
2-bromo-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 282.08 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 86719506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).