methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate

C15H10BrFN2O2 — CID 67367554

IUPACmethyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H10BrFN2O2/c1-21-15(20)9-2-5-14-13(6-9)18-8-19(14)10-3-4-12(17)11(16)7-10/h2-8H,1H3
InChIKeyFFQHHEDROYHGOY-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.71
Rot. Bonds2

About methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate

methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate (PubChem CID 67367554) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate
PubChem CID67367554
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Namemethyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H10BrFN2O2/c1-21-15(20)9-2-5-14-13(6-9)18-8-19(14)10-3-4-12(17)11(16)7-10/h2-8H,1H3
InChIKeyFFQHHEDROYHGOY-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate (CID 67367554) is methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate?
The InChIKey is FFQHHEDROYHGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c1-21-15(20)9-2-5-14-13(6-9)18-8-19(14)10-3-4-12(17)11(16)7-10/h2-8H,1H3.
What are the key properties of methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate?
methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate has a molecular weight of 349.16 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-fluorophenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 67367554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).