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

C9H6BrF2NS — CID 84714719

IUPAC5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole
SMILESCC(F)(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C9H6BrF2NS/c1-9(11,12)8-6-4-5(10)2-3-7(6)14-13-8/h2-4H,1H3
InChIKeyPZUYBIRFAYIAGO-UHFFFAOYSA-N
MW278.12 g/mol
LogP4.17
Rot. Bonds1

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

5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole (PubChem CID 84714719) has the molecular formula C9H6BrF2NS and a molecular weight of 278.12 g/mol. Its IUPAC name is 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole
PubChem CID84714719
Molecular FormulaC9H6BrF2NS
Molecular Weight278.12 g/mol
Exact Mass276.94
IUPAC Name5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole
SMILESCC(F)(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C9H6BrF2NS/c1-9(11,12)8-6-4-5(10)2-3-7(6)14-13-8/h2-4H,1H3
InChIKeyPZUYBIRFAYIAGO-UHFFFAOYSA-N
XLogP4.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole (CID 84714719) is 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole is CC(F)(F)c1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole?
The InChIKey is PZUYBIRFAYIAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NS/c1-9(11,12)8-6-4-5(10)2-3-7(6)14-13-8/h2-4H,1H3.
What are the key properties of 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole?
5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole has a molecular weight of 278.12 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole is sourced from PubChem (CID 84714719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).