2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine

C13H9BrFN3O — CID 83231562

IUPAC2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Oc3ccc(F)c(Br)c3)[nH]c2c1
InChIInChI=1S/C13H9BrFN3O/c14-9-6-8(2-3-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyIUIRFCYCHYBVOR-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.84
Rot. Bonds2

About 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine

2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine (PubChem CID 83231562) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine
PubChem CID83231562
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Oc3ccc(F)c(Br)c3)[nH]c2c1
InChIInChI=1S/C13H9BrFN3O/c14-9-6-8(2-3-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyIUIRFCYCHYBVOR-UHFFFAOYSA-N
XLogP3.84
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine (CID 83231562) is 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine is Nc1ccc2nc(Oc3ccc(F)c(Br)c3)[nH]c2c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine?
The InChIKey is IUIRFCYCHYBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c14-9-6-8(2-3-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine?
2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine has a molecular weight of 322.14 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine is sourced from PubChem (CID 83231562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).