5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole

C16H14BrFN2 — CID 79631232

IUPAC5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole
SMILESCc1ccc(C)c(Cc2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C16H14BrFN2/c1-9-3-4-10(2)11(5-9)6-16-19-14-7-12(17)13(18)8-15(14)20-16/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyYSNRUTBHGCAULD-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.67
Rot. Bonds2

About 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole

5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole (PubChem CID 79631232) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole
PubChem CID79631232
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole
SMILESCc1ccc(C)c(Cc2nc3cc(Br)c(F)cc3[nH]2)c1
InChIInChI=1S/C16H14BrFN2/c1-9-3-4-10(2)11(5-9)6-16-19-14-7-12(17)13(18)8-15(14)20-16/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyYSNRUTBHGCAULD-UHFFFAOYSA-N
XLogP4.67
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole (CID 79631232) is 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole is Cc1ccc(C)c(Cc2nc3cc(Br)c(F)cc3[nH]2)c1.
What is the InChIKey of 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole?
The InChIKey is YSNRUTBHGCAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-9-3-4-10(2)11(5-9)6-16-19-14-7-12(17)13(18)8-15(14)20-16/h3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole?
5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole has a molecular weight of 333.20 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 79631232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).