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

C13H8BrFN2S — CID 107795255

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)c(F)c1
InChIInChI=1S/C13H8BrFN2S/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyUIDXQDKTFGYZRJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.45
Rot. Bonds1

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

4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline (PubChem CID 107795255) has the molecular formula C13H8BrFN2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
PubChem CID107795255
Molecular FormulaC13H8BrFN2S
Molecular Weight323.19 g/mol
Exact Mass321.96
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)c(F)c1
InChIInChI=1S/C13H8BrFN2S/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyUIDXQDKTFGYZRJ-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

3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148767
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
CID 107050294
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
CID 61398960
4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
2-(2,4,6-trifluorophenyl)-1,3-benzothiazol-6-amine
CID 66202280
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66201515

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline (CID 107795255) is 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline is Nc1ccc(-c2nc3ccc(Br)cc3s2)c(F)c1.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline?
The InChIKey is UIDXQDKTFGYZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2S/c14-7-1-4-11-12(5-7)18-13(17-11)9-3-2-8(16)6-10(9)15/h1-6H,16H2.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline?
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline 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-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline is sourced from PubChem (CID 107795255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).