5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile

C14H8FIN4 — CID 66081402

IUPAC5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(N)nc3cc(I)ccc32)ccc1F
InChIInChI=1S/C14H8FIN4/c15-11-3-2-10(5-8(11)7-17)20-13-4-1-9(16)6-12(13)19-14(20)18/h1-6H,(H2,18,19)
InChIKeyLLKOBTYAJLKYHA-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.22
Rot. Bonds1

About 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile

5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile (PubChem CID 66081402) has the molecular formula C14H8FIN4 and a molecular weight of 378.15 g/mol. Its IUPAC name is 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile
PubChem CID66081402
Molecular FormulaC14H8FIN4
Molecular Weight378.15 g/mol
Exact Mass377.98
IUPAC Name5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(N)nc3cc(I)ccc32)ccc1F
InChIInChI=1S/C14H8FIN4/c15-11-3-2-10(5-8(11)7-17)20-13-4-1-9(16)6-12(13)19-14(20)18/h1-6H,(H2,18,19)
InChIKeyLLKOBTYAJLKYHA-UHFFFAOYSA-N
XLogP3.22
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile (CID 66081402) is 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile is N#Cc1cc(-n2c(N)nc3cc(I)ccc32)ccc1F.
What is the InChIKey of 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile?
The InChIKey is LLKOBTYAJLKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FIN4/c15-11-3-2-10(5-8(11)7-17)20-13-4-1-9(16)6-12(13)19-14(20)18/h1-6H,(H2,18,19).
What are the key properties of 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile?
5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile has a molecular weight of 378.15 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-iodobenzimidazol-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 66081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).