2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine

C13H8BrFN2S — CID 107954879

IUPAC2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C13H8BrFN2S/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyUNHJDDYQEALWDH-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.45
Rot. Bonds1

About 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine

2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine (PubChem CID 107954879) has the molecular formula C13H8BrFN2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
PubChem CID107954879
Molecular FormulaC13H8BrFN2S
Molecular Weight323.19 g/mol
Exact Mass321.96
IUPAC Name2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C13H8BrFN2S/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyUNHJDDYQEALWDH-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

2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 104775625
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
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine (CID 107954879) is 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(-c3ccc(F)c(Br)c3)sc2c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine?
The InChIKey is UNHJDDYQEALWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2S/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine?
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine 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 2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107954879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).