5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole

C16H14BrFN2 — CID 79631045

IUPAC5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole
SMILESCc1cc(C)c(-c2nc3cc(Br)c(F)cc3[nH]2)c(C)c1
InChIInChI=1S/C16H14BrFN2/c1-8-4-9(2)15(10(3)5-8)16-19-13-6-11(17)12(18)7-14(13)20-16/h4-7H,1-3H3,(H,19,20)
InChIKeyITLAEAFZYVMOSR-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.06
Rot. Bonds1

About 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole

5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole (PubChem CID 79631045) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole
PubChem CID79631045
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole
SMILESCc1cc(C)c(-c2nc3cc(Br)c(F)cc3[nH]2)c(C)c1
InChIInChI=1S/C16H14BrFN2/c1-8-4-9(2)15(10(3)5-8)16-19-13-6-11(17)12(18)7-14(13)20-16/h4-7H,1-3H3,(H,19,20)
InChIKeyITLAEAFZYVMOSR-UHFFFAOYSA-N
XLogP5.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole?
The IUPAC name of 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole (CID 79631045) is 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole.
What is the SMILES notation for 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole?
The canonical SMILES for 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole is Cc1cc(C)c(-c2nc3cc(Br)c(F)cc3[nH]2)c(C)c1.
What is the InChIKey of 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole?
The InChIKey is ITLAEAFZYVMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-8-4-9(2)15(10(3)5-8)16-19-13-6-11(17)12(18)7-14(13)20-16/h4-7H,1-3H3,(H,19,20).
What are the key properties of 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole?
5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole has a molecular weight of 333.20 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole is sourced from PubChem (CID 79631045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).