5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline

C16H13BrFN3 — CID 60836884

IUPAC5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline
SMILESNc1cc(-c2nc3cc(Br)ccc3n2C2CC2)ccc1F
InChIInChI=1S/C16H13BrFN3/c17-10-2-6-15-14(8-10)20-16(21(15)11-3-4-11)9-1-5-12(18)13(19)7-9/h1-2,5-8,11H,3-4,19H2
InChIKeyAAQTYSLQYPGDHY-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.52
Rot. Bonds2

About 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline

5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline (PubChem CID 60836884) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline.

Molecular Properties

Compound Name5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline
PubChem CID60836884
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline
SMILESNc1cc(-c2nc3cc(Br)ccc3n2C2CC2)ccc1F
InChIInChI=1S/C16H13BrFN3/c17-10-2-6-15-14(8-10)20-16(21(15)11-3-4-11)9-1-5-12(18)13(19)7-9/h1-2,5-8,11H,3-4,19H2
InChIKeyAAQTYSLQYPGDHY-UHFFFAOYSA-N
XLogP4.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline?
The IUPAC name of 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline (CID 60836884) is 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline.
What is the SMILES notation for 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline?
The canonical SMILES for 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline is Nc1cc(-c2nc3cc(Br)ccc3n2C2CC2)ccc1F.
What is the InChIKey of 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline?
The InChIKey is AAQTYSLQYPGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-10-2-6-15-14(8-10)20-16(21(15)11-3-4-11)9-1-5-12(18)13(19)7-9/h1-2,5-8,11H,3-4,19H2.
What are the key properties of 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline?
5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline has a molecular weight of 346.20 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline is sourced from PubChem (CID 60836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).