3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile

C12H6FN3 — CID 131858572

IUPAC3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Cc1ccc(F)cc1
InChIInChI=1S/C12H6FN3/c13-12-3-1-9(2-4-12)5-10(6-14)11(7-15)8-16/h1-4H,5H2
InChIKeyCKTFGCAYTDYVQA-UHFFFAOYSA-N
MW211.20 g/mol
LogP2.24
Rot. Bonds2

About 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile

3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile (PubChem CID 131858572) has the molecular formula C12H6FN3 and a molecular weight of 211.20 g/mol. Its IUPAC name is 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile
PubChem CID131858572
Molecular FormulaC12H6FN3
Molecular Weight211.20 g/mol
Exact Mass211.05
IUPAC Name3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Cc1ccc(F)cc1
InChIInChI=1S/C12H6FN3/c13-12-3-1-9(2-4-12)5-10(6-14)11(7-15)8-16/h1-4H,5H2
InChIKeyCKTFGCAYTDYVQA-UHFFFAOYSA-N
XLogP2.24
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile?
The IUPAC name of 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile (CID 131858572) is 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile?
The InChIKey is CKTFGCAYTDYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3/c13-12-3-1-9(2-4-12)5-10(6-14)11(7-15)8-16/h1-4H,5H2.
What are the key properties of 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile?
3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile has a molecular weight of 211.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)prop-1-ene-1,1,2-tricarbonitrile is sourced from PubChem (CID 131858572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).