2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline

C15H14FN3O2 — CID 61364901

IUPAC2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
SMILESCOc1cc2nc(-c3ccc(F)cc3N)[nH]c2cc1OC
InChIInChI=1S/C15H14FN3O2/c1-20-13-6-11-12(7-14(13)21-2)19-15(18-11)9-4-3-8(16)5-10(9)17/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyITUDVQYSDGOGDZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.97
Rot. Bonds3

About 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline

2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline (PubChem CID 61364901) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
PubChem CID61364901
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
SMILESCOc1cc2nc(-c3ccc(F)cc3N)[nH]c2cc1OC
InChIInChI=1S/C15H14FN3O2/c1-20-13-6-11-12(7-14(13)21-2)19-15(18-11)9-4-3-8(16)5-10(9)17/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyITUDVQYSDGOGDZ-UHFFFAOYSA-N
XLogP2.97
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline?
The IUPAC name of 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline (CID 61364901) is 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline?
The canonical SMILES for 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline is COc1cc2nc(-c3ccc(F)cc3N)[nH]c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline?
The InChIKey is ITUDVQYSDGOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-20-13-6-11-12(7-14(13)21-2)19-15(18-11)9-4-3-8(16)5-10(9)17/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline?
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline has a molecular weight of 287.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline is sourced from PubChem (CID 61364901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).