4-bromo-7-(trifluoromethyl)-1,3-benzothiazole

C8H3BrF3NS — CID 163381240

IUPAC4-bromo-7-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(Br)c2ncsc12
InChIInChI=1S/C8H3BrF3NS/c9-5-2-1-4(8(10,11)12)7-6(5)13-3-14-7/h1-3H
InChIKeyPXYIDJBNDMWHGD-UHFFFAOYSA-N
MW282.08 g/mol
LogP4.08
Rot. Bonds

About 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole

4-bromo-7-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 163381240) has the molecular formula C8H3BrF3NS and a molecular weight of 282.08 g/mol. Its IUPAC name is 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-7-(trifluoromethyl)-1,3-benzothiazole
PubChem CID163381240
Molecular FormulaC8H3BrF3NS
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Name4-bromo-7-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(Br)c2ncsc12
InChIInChI=1S/C8H3BrF3NS/c9-5-2-1-4(8(10,11)12)7-6(5)13-3-14-7/h1-3H
InChIKeyPXYIDJBNDMWHGD-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 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole (CID 163381240) is 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc(Br)c2ncsc12.
What is the InChIKey of 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is PXYIDJBNDMWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NS/c9-5-2-1-4(8(10,11)12)7-6(5)13-3-14-7/h1-3H.
What are the key properties of 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole?
4-bromo-7-(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 4-bromo-7-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 163381240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).