3-[(3-fluoroanilino)diazenyl]benzonitrile

C13H9FN4 — CID 12897020

IUPAC3-[(3-fluoroanilino)diazenyl]benzonitrile
SMILESN#Cc1cccc(/N=N/Nc2cccc(F)c2)c1
InChIInChI=1S/C13H9FN4/c14-11-4-2-6-13(8-11)17-18-16-12-5-1-3-10(7-12)9-15/h1-8H,(H,16,17)
InChIKeyDDHOEZCHLXLBSH-UHFFFAOYSA-N
MW240.24 g/mol
LogP3.81
Rot. Bonds3

About 3-[(3-fluoroanilino)diazenyl]benzonitrile

3-[(3-fluoroanilino)diazenyl]benzonitrile (PubChem CID 12897020) has the molecular formula C13H9FN4 and a molecular weight of 240.24 g/mol. Its IUPAC name is 3-[(3-fluoroanilino)diazenyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-fluoroanilino)diazenyl]benzonitrile
PubChem CID12897020
Molecular FormulaC13H9FN4
Molecular Weight240.24 g/mol
Exact Mass240.08
IUPAC Name3-[(3-fluoroanilino)diazenyl]benzonitrile
SMILESN#Cc1cccc(/N=N/Nc2cccc(F)c2)c1
InChIInChI=1S/C13H9FN4/c14-11-4-2-6-13(8-11)17-18-16-12-5-1-3-10(7-12)9-15/h1-8H,(H,16,17)
InChIKeyDDHOEZCHLXLBSH-UHFFFAOYSA-N
XLogP3.81
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluorobenzonitrile;hydrochloride
CID 140590350
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
ethane;3-fluorobenzonitrile
CID 143604554
3-[(3-fluorophenyl)iminomethyl]benzonitrile
CID 139246020
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-isocyanatobenzonitrile
CID 2733315
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
1-N'-(3-cyanophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983653
3-[(4-fluorophenyl)methylideneamino]benzonitrile
CID 932015
3-hydrazinylbenzonitrile chloride
CID 18677448
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoroanilino)diazenyl]benzonitrile?
The IUPAC name of 3-[(3-fluoroanilino)diazenyl]benzonitrile (CID 12897020) is 3-[(3-fluoroanilino)diazenyl]benzonitrile.
What is the SMILES notation for 3-[(3-fluoroanilino)diazenyl]benzonitrile?
The canonical SMILES for 3-[(3-fluoroanilino)diazenyl]benzonitrile is N#Cc1cccc(/N=N/Nc2cccc(F)c2)c1.
What is the InChIKey of 3-[(3-fluoroanilino)diazenyl]benzonitrile?
The InChIKey is DDHOEZCHLXLBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4/c14-11-4-2-6-13(8-11)17-18-16-12-5-1-3-10(7-12)9-15/h1-8H,(H,16,17).
What are the key properties of 3-[(3-fluoroanilino)diazenyl]benzonitrile?
3-[(3-fluoroanilino)diazenyl]benzonitrile has a molecular weight of 240.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoroanilino)diazenyl]benzonitrile is sourced from PubChem (CID 12897020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).