2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

C16H12FN3 — CID 2314742

IUPAC2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(F)c1
InChIInChI=1S/C16H12FN3/c1-11-6-13(14(9-18)10-19)7-12(2)20(11)16-5-3-4-15(17)8-16/h3-8H,1-2H3
InChIKeyZTLSNVAFXQQVAS-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.80
Rot. Bonds1

About 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (PubChem CID 2314742) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
PubChem CID2314742
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(F)c1
InChIInChI=1S/C16H12FN3/c1-11-6-13(14(9-18)10-19)7-12(2)20(11)16-5-3-4-15(17)8-16/h3-8H,1-2H3
InChIKeyZTLSNVAFXQQVAS-UHFFFAOYSA-N
XLogP3.80
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.80
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 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (CID 2314742) is 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The InChIKey is ZTLSNVAFXQQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-11-6-13(14(9-18)10-19)7-12(2)20(11)16-5-3-4-15(17)8-16/h3-8H,1-2H3.
What are the key properties of 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile has a molecular weight of 265.29 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 2-[1-(3-fluorophenyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 2314742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).