5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile

C16H9FN2 — CID 140701433

IUPAC5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(C=C)cc2)cc(C#N)c1F
InChIInChI=1S/C16H9FN2/c1-3-11-4-6-12(7-5-11)13-8-14(10-18)16(17)15(9-13)19-2/h3-9H,1H2
InChIKeySXHRCOADFSDEEE-UHFFFAOYSA-N
MW248.26 g/mol
LogP4.56
Rot. Bonds2

About 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile

5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile (PubChem CID 140701433) has the molecular formula C16H9FN2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
PubChem CID140701433
Molecular FormulaC16H9FN2
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Name5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(C=C)cc2)cc(C#N)c1F
InChIInChI=1S/C16H9FN2/c1-3-11-4-6-12(7-5-11)13-8-14(10-18)16(17)15(9-13)19-2/h3-9H,1H2
InChIKeySXHRCOADFSDEEE-UHFFFAOYSA-N
XLogP4.56
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
CID 140701493
3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile
CID 158716869
4-[4-(4-ethenylphenyl)phenyl]-1,2-difluorobenzene
CID 171595464
1-(4-ethenylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 102498267
1-ethenyl-4-isocyanobenzene
CID 21191582
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The IUPAC name of 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile (CID 140701433) is 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile.
What is the SMILES notation for 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The canonical SMILES for 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2ccc(C=C)cc2)cc(C#N)c1F.
What is the InChIKey of 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The InChIKey is SXHRCOADFSDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2/c1-3-11-4-6-12(7-5-11)13-8-14(10-18)16(17)15(9-13)19-2/h3-9H,1H2.
What are the key properties of 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile has a molecular weight of 248.26 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile is sourced from PubChem (CID 140701433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).