4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline

C13H8BrCl2N3 — CID 91686539

IUPAC4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline
SMILESNc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C13H8BrCl2N3/c14-6-3-10(16)12-11(4-6)18-13(19-12)8-2-1-7(17)5-9(8)15/h1-5H,17H2,(H,18,19)
InChIKeyAFASFBYNSRZZNZ-UHFFFAOYSA-N
MW357.04 g/mol
LogP4.88
Rot. Bonds1

About 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline

4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline (PubChem CID 91686539) has the molecular formula C13H8BrCl2N3 and a molecular weight of 357.04 g/mol. Its IUPAC name is 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline.

Molecular Properties

Compound Name4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline
PubChem CID91686539
Molecular FormulaC13H8BrCl2N3
Molecular Weight357.04 g/mol
Exact Mass354.93
IUPAC Name4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline
SMILESNc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C13H8BrCl2N3/c14-6-3-10(16)12-11(4-6)18-13(19-12)8-2-1-7(17)5-9(8)15/h1-5H,17H2,(H,18,19)
InChIKeyAFASFBYNSRZZNZ-UHFFFAOYSA-N
XLogP4.88
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.04
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline?
The IUPAC name of 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline (CID 91686539) is 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline.
What is the SMILES notation for 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline?
The canonical SMILES for 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline is Nc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)c(Cl)c1.
What is the InChIKey of 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline?
The InChIKey is AFASFBYNSRZZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N3/c14-6-3-10(16)12-11(4-6)18-13(19-12)8-2-1-7(17)5-9(8)15/h1-5H,17H2,(H,18,19).
What are the key properties of 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline?
4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline has a molecular weight of 357.04 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline is sourced from PubChem (CID 91686539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).