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

C8H5BrFNS — CID 84705519

IUPAC5-bromo-3-(fluoromethyl)-1,2-benzothiazole
SMILESFCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H5BrFNS/c9-5-1-2-8-6(3-5)7(4-10)11-12-8/h1-3H,4H2
InChIKeyRKTXFRXMLYPPNO-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.53
Rot. Bonds1

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

5-bromo-3-(fluoromethyl)-1,2-benzothiazole (PubChem CID 84705519) has the molecular formula C8H5BrFNS and a molecular weight of 246.10 g/mol. Its IUPAC name is 5-bromo-3-(fluoromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-(fluoromethyl)-1,2-benzothiazole
PubChem CID84705519
Molecular FormulaC8H5BrFNS
Molecular Weight246.10 g/mol
Exact Mass244.93
IUPAC Name5-bromo-3-(fluoromethyl)-1,2-benzothiazole
SMILESFCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H5BrFNS/c9-5-1-2-8-6(3-5)7(4-10)11-12-8/h1-3H,4H2
InChIKeyRKTXFRXMLYPPNO-UHFFFAOYSA-N
XLogP3.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(fluoromethyl)-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-(fluoromethyl)-1,2-benzothiazole (CID 84705519) is 5-bromo-3-(fluoromethyl)-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-(fluoromethyl)-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-(fluoromethyl)-1,2-benzothiazole is FCc1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(fluoromethyl)-1,2-benzothiazole?
The InChIKey is RKTXFRXMLYPPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNS/c9-5-1-2-8-6(3-5)7(4-10)11-12-8/h1-3H,4H2.
What are the key properties of 5-bromo-3-(fluoromethyl)-1,2-benzothiazole?
5-bromo-3-(fluoromethyl)-1,2-benzothiazole has a molecular weight of 246.10 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(fluoromethyl)-1,2-benzothiazole is sourced from PubChem (CID 84705519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).