methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate

C15H10BrClFN3O2 — CID 11749905

IUPACmethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrClFN3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20)
InChIKeyUQHKKVOOPYVHAL-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.65
Rot. Bonds3

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

methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate (PubChem CID 11749905) has the molecular formula C15H10BrClFN3O2 and a molecular weight of 398.62 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate
PubChem CID11749905
Molecular FormulaC15H10BrClFN3O2
Molecular Weight398.62 g/mol
Exact Mass396.96
IUPAC Namemethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrClFN3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20)
InChIKeyUQHKKVOOPYVHAL-UHFFFAOYSA-N
XLogP4.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate (CID 11749905) is methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate?
The InChIKey is UQHKKVOOPYVHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20).
What are the key properties of methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate?
methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate has a molecular weight of 398.62 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 11749905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).