4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline

C13H8BrFN2S — CID 79148767

IUPAC4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(Br)cc1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C13H8BrFN2S/c14-7-1-3-10(16)9(5-7)13-17-11-4-2-8(15)6-12(11)18-13/h1-6H,16H2
InChIKeyZLMRLXMPLRDPCA-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.45
Rot. Bonds1

About 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline

4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline (PubChem CID 79148767) has the molecular formula C13H8BrFN2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
PubChem CID79148767
Molecular FormulaC13H8BrFN2S
Molecular Weight323.19 g/mol
Exact Mass321.96
IUPAC Name4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(Br)cc1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C13H8BrFN2S/c14-7-1-3-10(16)9(5-7)13-17-11-4-2-8(15)6-12(11)18-13/h1-6H,16H2
InChIKeyZLMRLXMPLRDPCA-UHFFFAOYSA-N
XLogP4.45
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
2-bromo-6-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148412
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
CID 107050294
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
6-fluoro-1,3-benzothiazol-2-amine;hydrobromide
CID 139217681
3-(6-fluoro-1,3-benzothiazol-2-yl)pyrazin-2-amine
CID 79148122
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
CID 136862914
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline (CID 79148767) is 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline is Nc1ccc(Br)cc1-c1nc2ccc(F)cc2s1.
What is the InChIKey of 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is ZLMRLXMPLRDPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2S/c14-7-1-3-10(16)9(5-7)13-17-11-4-2-8(15)6-12(11)18-13/h1-6H,16H2.
What are the key properties of 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline?
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 323.19 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 79148767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).