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

C8H4BrF2NS — CID 84711141

IUPAC5-bromo-3-(difluoromethyl)-1,2-benzothiazole
SMILESFC(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C8H4BrF2NS/c9-4-1-2-6-5(3-4)7(8(10)11)12-13-6/h1-3,8H
InChIKeyVDFZKWMPBWEVHA-UHFFFAOYSA-N
MW264.09 g/mol
LogP4.00
Rot. Bonds1

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

5-bromo-3-(difluoromethyl)-1,2-benzothiazole (PubChem CID 84711141) has the molecular formula C8H4BrF2NS and a molecular weight of 264.09 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-1,2-benzothiazole
PubChem CID84711141
Molecular FormulaC8H4BrF2NS
Molecular Weight264.09 g/mol
Exact Mass262.92
IUPAC Name5-bromo-3-(difluoromethyl)-1,2-benzothiazole
SMILESFC(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C8H4BrF2NS/c9-4-1-2-6-5(3-4)7(8(10)11)12-13-6/h1-3,8H
InChIKeyVDFZKWMPBWEVHA-UHFFFAOYSA-N
XLogP4.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-1,2-benzothiazole (CID 84711141) is 5-bromo-3-(difluoromethyl)-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-1,2-benzothiazole is FC(F)c1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-1,2-benzothiazole?
The InChIKey is VDFZKWMPBWEVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NS/c9-4-1-2-6-5(3-4)7(8(10)11)12-13-6/h1-3,8H.
What are the key properties of 5-bromo-3-(difluoromethyl)-1,2-benzothiazole?
5-bromo-3-(difluoromethyl)-1,2-benzothiazole has a molecular weight of 264.09 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-1,2-benzothiazole is sourced from PubChem (CID 84711141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).