4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole

C15H9BrF3NS — CID 67188787

IUPAC4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)20-13(21-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2
InChIKeyZMJUFAAVGPQPHB-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.67
Rot. Bonds2

About 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole

4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole (PubChem CID 67188787) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
PubChem CID67188787
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)20-13(21-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2
InChIKeyZMJUFAAVGPQPHB-UHFFFAOYSA-N
XLogP5.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 67186508
2-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
CID 115066894
5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 66301823
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
5-iodo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazole
CID 102618418
4-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 159061814
1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115089163
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
3-methyl-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-1,2-oxazole-4-carboxamide
CID 71071620
N-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115091428

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole (CID 67188787) is 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole is FC(F)(F)c1cccc(Cc2nc3c(Br)cccc3s2)c1.
What is the InChIKey of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The InChIKey is ZMJUFAAVGPQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)20-13(21-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2.
What are the key properties of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole has a molecular weight of 372.21 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67188787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).