2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile

C11H4FN3 — CID 91181547

IUPAC2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccccc1F
InChIInChI=1S/C11H4FN3/c12-11-4-2-1-3-9(11)10(7-15)8(5-13)6-14/h1-4H
InChIKeyBIZCSCAXQOGYPB-UHFFFAOYSA-N
MW197.17 g/mol
LogP2.15
Rot. Bonds1

About 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile

2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile (PubChem CID 91181547) has the molecular formula C11H4FN3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
PubChem CID91181547
Molecular FormulaC11H4FN3
Molecular Weight197.17 g/mol
Exact Mass197.04
IUPAC Name2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccccc1F
InChIInChI=1S/C11H4FN3/c12-11-4-2-1-3-9(11)10(7-15)8(5-13)6-14/h1-4H
InChIKeyBIZCSCAXQOGYPB-UHFFFAOYSA-N
XLogP2.15
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile (CID 91181547) is 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile?
The InChIKey is BIZCSCAXQOGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4FN3/c12-11-4-2-1-3-9(11)10(7-15)8(5-13)6-14/h1-4H.
What are the key properties of 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile?
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile has a molecular weight of 197.17 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 91181547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).