[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

C9H6BrF3N2S — CID 121428234

IUPAC[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNCc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C9H6BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H,3,14H2
InChIKeyGYGMMTILIPOQQT-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.54
Rot. Bonds1

About [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (PubChem CID 121428234) has the molecular formula C9H6BrF3N2S and a molecular weight of 311.13 g/mol. Its IUPAC name is [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
PubChem CID121428234
Molecular FormulaC9H6BrF3N2S
Molecular Weight311.13 g/mol
Exact Mass309.94
IUPAC Name[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNCc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C9H6BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H,3,14H2
InChIKeyGYGMMTILIPOQQT-UHFFFAOYSA-N
XLogP3.54
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The IUPAC name of [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (CID 121428234) is [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.
What is the SMILES notation for [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The canonical SMILES for [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is NCc1nc2cc(Br)cc(C(F)(F)F)c2s1.
What is the InChIKey of [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The InChIKey is GYGMMTILIPOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H,3,14H2.
What are the key properties of [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine has a molecular weight of 311.13 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is sourced from PubChem (CID 121428234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).