3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile

C13H6F2IN — CID 58349892

IUPAC3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(I)ccc1F
InChIInChI=1S/C13H6F2IN/c14-11-5-4-9(16)6-10(11)13-8(7-17)2-1-3-12(13)15/h1-6H
InChIKeyZZYBIWIPYAUREC-UHFFFAOYSA-N
MW341.10 g/mol
LogP4.11
Rot. Bonds1

About 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile

3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile (PubChem CID 58349892) has the molecular formula C13H6F2IN and a molecular weight of 341.10 g/mol. Its IUPAC name is 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile
PubChem CID58349892
Molecular FormulaC13H6F2IN
Molecular Weight341.10 g/mol
Exact Mass340.95
IUPAC Name3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(I)ccc1F
InChIInChI=1S/C13H6F2IN/c14-11-5-4-9(16)6-10(11)13-8(7-17)2-1-3-12(13)15/h1-6H
InChIKeyZZYBIWIPYAUREC-UHFFFAOYSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.10
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile?
The IUPAC name of 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile (CID 58349892) is 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile is N#Cc1cccc(F)c1-c1cc(I)ccc1F.
What is the InChIKey of 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile?
The InChIKey is ZZYBIWIPYAUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2IN/c14-11-5-4-9(16)6-10(11)13-8(7-17)2-1-3-12(13)15/h1-6H.
What are the key properties of 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile?
3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile has a molecular weight of 341.10 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile is sourced from PubChem (CID 58349892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).