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

C15H9BrF3NS — CID 67185909

IUPAC7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cc2nc3cccc(Br)c3s2)c1
InChIInChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)21-13(20-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2
InChIKeyOYPCLWAZMVMWBA-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.67
Rot. Bonds2

About 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole

7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole (PubChem CID 67185909) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
PubChem CID67185909
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(Cc2nc3cccc(Br)c3s2)c1
InChIInChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)21-13(20-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2
InChIKeyOYPCLWAZMVMWBA-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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole (CID 67185909) is 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole is FC(F)(F)c1cccc(Cc2nc3cccc(Br)c3s2)c1.
What is the InChIKey of 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
The InChIKey is OYPCLWAZMVMWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-11-5-2-6-12-14(11)21-13(20-12)8-9-3-1-4-10(7-9)15(17,18)19/h1-7H,8H2.
What are the key properties of 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole?
7-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 7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).