5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile

C16H4F2N4O — CID 140701575

IUPAC5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(Oc2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F
InChIInChI=1S/C16H4F2N4O/c1-21-13-5-11(3-9(7-19)15(13)17)23-12-4-10(8-20)16(18)14(6-12)22-2/h3-6H
InChIKeyZBBJUCSCSSPOEL-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.60
Rot. Bonds2

About 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile

5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile (PubChem CID 140701575) has the molecular formula C16H4F2N4O and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
PubChem CID140701575
Molecular FormulaC16H4F2N4O
Molecular Weight306.23 g/mol
Exact Mass306.04
IUPAC Name5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(Oc2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F
InChIInChI=1S/C16H4F2N4O/c1-21-13-5-11(3-9(7-19)15(13)17)23-12-4-10(8-20)16(18)14(6-12)22-2/h3-6H
InChIKeyZBBJUCSCSSPOEL-UHFFFAOYSA-N
XLogP4.60
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
CID 140701493
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
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
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
CID 123808636
4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile?
The IUPAC name of 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile (CID 140701575) is 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile.
What is the SMILES notation for 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile?
The canonical SMILES for 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile is [C-]#[N+]c1cc(Oc2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F.
What is the InChIKey of 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile?
The InChIKey is ZBBJUCSCSSPOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F2N4O/c1-21-13-5-11(3-9(7-19)15(13)17)23-12-4-10(8-20)16(18)14(6-12)22-2/h3-6H.
What are the key properties of 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile?
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile has a molecular weight of 306.23 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile is sourced from PubChem (CID 140701575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).