4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile

C16H4F2N4 — CID 140701563

IUPAC4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cc(F)c(C#N)cc2C#N)cc1F
InChIInChI=1S/C16H4F2N4/c1-22-16-3-10(7-20)13(5-15(16)18)12-4-14(17)11(8-21)2-9(12)6-19/h2-5H
InChIKeyDTUOHBRDGUMDCO-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.80
Rot. Bonds1

About 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile

4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile (PubChem CID 140701563) has the molecular formula C16H4F2N4 and a molecular weight of 290.23 g/mol. Its IUPAC name is 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
PubChem CID140701563
Molecular FormulaC16H4F2N4
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Name4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cc(F)c(C#N)cc2C#N)cc1F
InChIInChI=1S/C16H4F2N4/c1-22-16-3-10(7-20)13(5-15(16)18)12-4-14(17)11(8-21)2-9(12)6-19/h2-5H
InChIKeyDTUOHBRDGUMDCO-UHFFFAOYSA-N
XLogP3.80
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile 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

4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
CID 140701459
2-fluoro-4-isocyanobenzonitrile
CID 58972991
(1Z)-2-[4-[(3E)-1-cyano-3-[cyano(isocyano)methylidene]-5-fluoro-6-isocyanoinden-2-yl]phenyl]-1-[cyano(isocyano)methylidene]-6-fluoro-3-isocyanoindene-5-carbonitrile
CID 140846426
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
CID 140942918
5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
CID 58509846
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
CID 154603635
4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile
CID 171766778

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile (CID 140701563) is 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2cc(F)c(C#N)cc2C#N)cc1F.
What is the InChIKey of 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is DTUOHBRDGUMDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F2N4/c1-22-16-3-10(7-20)13(5-15(16)18)12-4-14(17)11(8-21)2-9(12)6-19/h2-5H.
What are the key properties of 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile?
4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 290.23 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140701563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).