5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile

C9H2BrF3N2S — CID 121428235

IUPAC5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C9H2BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H
InChIKeyBWXNJGGISYFPLR-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.95
Rot. Bonds

About 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile

5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile (PubChem CID 121428235) has the molecular formula C9H2BrF3N2S and a molecular weight of 307.09 g/mol. Its IUPAC name is 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
PubChem CID121428235
Molecular FormulaC9H2BrF3N2S
Molecular Weight307.09 g/mol
Exact Mass305.91
IUPAC Name5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C9H2BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H
InChIKeyBWXNJGGISYFPLR-UHFFFAOYSA-N
XLogP3.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 5760314
5-Bromo-2-(trifluoromethyl)benzo[d]thiazole
CID 54181426
5-Bromo-2-phenyl-1,3-benzothiazole
CID 726459
5-Bromo-2-(difluoromethyl)-1,3-benzothiazole
CID 84711145
5-(Trifluoromethyl)-2-benzothiazolecarbonitrile
CID 10609373
3-[(4,5,7-Trifluorobenzothiazol-2-yl)methyl]-5-bromophenylacetonitrile
CID 21463499
Benzothiazole, 5-(bromomethyl)-2-(trifluoromethyl)-
CID 23043726
7-(Bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 57432015
7-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
CID 67185909
2-Methyl-7-(trifluoromethyl)benzothiazole
CID 89951961
2-Bromo-7-(trifluoromethyl)benzo[d]thiazole
CID 91810913
5-Bromo-7-(4-fluorophenyl)-1,3-benzothiazole-2-carbonitrile
CID 121428021

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile (CID 121428235) is 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2cc(Br)cc(C(F)(F)F)c2s1.
What is the InChIKey of 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is BWXNJGGISYFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF3N2S/c10-4-1-5(9(11,12)13)8-6(2-4)15-7(3-14)16-8/h1-2H.
What are the key properties of 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 307.09 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 121428235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).