2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile

C12H8F2N2O — CID 71606426

IUPAC2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile
SMILESCOC(Cc1cc(F)cc(F)c1)=C(C#N)C#N
InChIInChI=1S/C12H8F2N2O/c1-17-12(9(6-15)7-16)4-8-2-10(13)5-11(14)3-8/h2-3,5H,4H2,1H3
InChIKeyUIZFTFPCXAQDBQ-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.45
Rot. Bonds3

About 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile

2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile (PubChem CID 71606426) has the molecular formula C12H8F2N2O and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile
PubChem CID71606426
Molecular FormulaC12H8F2N2O
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile
SMILESCOC(Cc1cc(F)cc(F)c1)=C(C#N)C#N
InChIInChI=1S/C12H8F2N2O/c1-17-12(9(6-15)7-16)4-8-2-10(13)5-11(14)3-8/h2-3,5H,4H2,1H3
InChIKeyUIZFTFPCXAQDBQ-UHFFFAOYSA-N
XLogP2.45
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile?
The IUPAC name of 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile (CID 71606426) is 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile is COC(Cc1cc(F)cc(F)c1)=C(C#N)C#N.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile?
The InChIKey is UIZFTFPCXAQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O/c1-17-12(9(6-15)7-16)4-8-2-10(13)5-11(14)3-8/h2-3,5H,4H2,1H3.
What are the key properties of 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile?
2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile has a molecular weight of 234.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)-1-methoxyethylidene]propanedinitrile is sourced from PubChem (CID 71606426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).