methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate

C16H11BrClFN2O2 — CID 58324247

IUPACmethyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O2/c1-23-16(22)11-6-13-15(21-7-20-13)14(19)10(11)4-8-2-3-9(17)5-12(8)18/h2-3,5-7H,4H2,1H3,(H,20,21)
InChIKeyCHQDOPFRNAPIMF-UHFFFAOYSA-N
MW397.63 g/mol
LogP4.50
Rot. Bonds3

About methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate

methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate (PubChem CID 58324247) has the molecular formula C16H11BrClFN2O2 and a molecular weight of 397.63 g/mol. Its IUPAC name is methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate
PubChem CID58324247
Molecular FormulaC16H11BrClFN2O2
Molecular Weight397.63 g/mol
Exact Mass395.97
IUPAC Namemethyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O2/c1-23-16(22)11-6-13-15(21-7-20-13)14(19)10(11)4-8-2-3-9(17)5-12(8)18/h2-3,5-7H,4H2,1H3,(H,20,21)
InChIKeyCHQDOPFRNAPIMF-UHFFFAOYSA-N
XLogP4.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate (CID 58324247) is methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate?
The InChIKey is CHQDOPFRNAPIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O2/c1-23-16(22)11-6-13-15(21-7-20-13)14(19)10(11)4-8-2-3-9(17)5-12(8)18/h2-3,5-7H,4H2,1H3,(H,20,21).
What are the key properties of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate?
methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate has a molecular weight of 397.63 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 58324247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).