4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole

C15H9BrFN3 — CID 58515569

IUPAC4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole
SMILES[C-]#[N+]c1cc(Br)c2nc(-c3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C15H9BrFN3/c1-18-11-7-12(16)14-13(8-11)20(2)15(19-14)9-3-5-10(17)6-4-9/h3-8H,2H3
InChIKeyPDGWQFHLDMVGRA-UHFFFAOYSA-N
MW330.16 g/mol
LogP4.69
Rot. Bonds1

About 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole

4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole (PubChem CID 58515569) has the molecular formula C15H9BrFN3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole.

Molecular Properties

Compound Name4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole
PubChem CID58515569
Molecular FormulaC15H9BrFN3
Molecular Weight330.16 g/mol
Exact Mass329.00
IUPAC Name4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole
SMILES[C-]#[N+]c1cc(Br)c2nc(-c3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C15H9BrFN3/c1-18-11-7-12(16)14-13(8-11)20(2)15(19-14)9-3-5-10(17)6-4-9/h3-8H,2H3
InChIKeyPDGWQFHLDMVGRA-UHFFFAOYSA-N
XLogP4.69
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole?
The IUPAC name of 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole (CID 58515569) is 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole.
What is the SMILES notation for 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole?
The canonical SMILES for 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole is [C-]#[N+]c1cc(Br)c2nc(-c3ccc(F)cc3)n(C)c2c1.
What is the InChIKey of 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole?
The InChIKey is PDGWQFHLDMVGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3/c1-18-11-7-12(16)14-13(8-11)20(2)15(19-14)9-3-5-10(17)6-4-9/h3-8H,2H3.
What are the key properties of 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole?
4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole has a molecular weight of 330.16 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole is sourced from PubChem (CID 58515569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).