2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

C₁₇H₁₀ClFN₂O — CID 50871381

About 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 50871381) has the molecular formula C₁₇H₁₀ClFN₂O and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
• PubChem CID: 50871381
• Molecular Formula: C₁₇H₁₀ClFN₂O
• Molecular Weight: 312.73 g/mol
• Exact Mass: 312.05
• IUPAC Name: 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1cccc(OCc2c(F)cccc2Cl)c1
• InChI: InChI=1S/C17H10ClFN2O/c18-16-5-2-6-17(19)15(16)11-22-14-4-1-3-12(8-14)7-13(9-20)10-21/h1-8H,11H2
• InChIKey: BZKPQJHWYUXHLO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 56.81 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?

The IUPAC name of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (CID 50871381) is 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(OCc2c(F)cccc2Cl)c1.

What is the InChIKey of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?

The InChIKey is BZKPQJHWYUXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O/c18-16-5-2-6-17(19)15(16)11-22-14-4-1-3-12(8-14)7-13(9-20)10-21/h1-8H,11H2.

What are the key properties of 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?

2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 312.73 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 50871381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50871381 — identifiers, structure, computed properties (public domain)

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