2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile

C12H8FIN2O — CID 43778297

IUPAC2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(I)o1
InChIInChI=1S/C12H8FIN2O/c13-10-2-1-3-11(9(10)6-15)16-7-8-4-5-12(14)17-8/h1-5,16H,7H2
InChIKeyVNSWAQVJZVYOMN-UHFFFAOYSA-N
MW342.11 g/mol
LogP3.51
Rot. Bonds3

About 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile

2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile (PubChem CID 43778297) has the molecular formula C12H8FIN2O and a molecular weight of 342.11 g/mol. Its IUPAC name is 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
PubChem CID43778297
Molecular FormulaC12H8FIN2O
Molecular Weight342.11 g/mol
Exact Mass341.97
IUPAC Name2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(I)o1
InChIInChI=1S/C12H8FIN2O/c13-10-2-1-3-11(9(10)6-15)16-7-8-4-5-12(14)17-8/h1-5,16H,7H2
InChIKeyVNSWAQVJZVYOMN-UHFFFAOYSA-N
XLogP3.51
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile (CID 43778297) is 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile is N#Cc1c(F)cccc1NCc1ccc(I)o1.
What is the InChIKey of 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile?
The InChIKey is VNSWAQVJZVYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FIN2O/c13-10-2-1-3-11(9(10)6-15)16-7-8-4-5-12(14)17-8/h1-5,16H,7H2.
What are the key properties of 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile?
2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile has a molecular weight of 342.11 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 43778297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).