2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline

C13H9ClFN3 — CID 54920023

IUPAC2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline
SMILESNc1cc(-c2nc3c(F)cccc3[nH]2)ccc1Cl
InChIInChI=1S/C13H9ClFN3/c14-8-5-4-7(6-10(8)16)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyLGSJRYLNTDWTIY-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.60
Rot. Bonds1

About 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline

2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline (PubChem CID 54920023) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline
PubChem CID54920023
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline
SMILESNc1cc(-c2nc3c(F)cccc3[nH]2)ccc1Cl
InChIInChI=1S/C13H9ClFN3/c14-8-5-4-7(6-10(8)16)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyLGSJRYLNTDWTIY-UHFFFAOYSA-N
XLogP3.60
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.60
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 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline (CID 54920023) is 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline is Nc1cc(-c2nc3c(F)cccc3[nH]2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline?
The InChIKey is LGSJRYLNTDWTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-8-5-4-7(6-10(8)16)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline?
2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline has a molecular weight of 261.69 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-fluoro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 54920023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).