2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile

C₁₄H₁₀ClFN₂O — CID 114014507

About 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile

2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile (PubChem CID 114014507) has the molecular formula C₁₄H₁₀ClFN₂O and a molecular weight of 276.70 g/mol. Its IUPAC name is 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
• PubChem CID: 114014507
• Molecular Formula: C₁₄H₁₀ClFN₂O
• Molecular Weight: 276.70 g/mol
• Exact Mass: 276.05
• IUPAC Name: 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
• SMILES: N#Cc1ccc(F)cc1COc1ccc(CCl)nc1
• InChI: InChI=1S/C14H10ClFN2O/c15-6-13-3-4-14(8-18-13)19-9-11-5-12(16)2-1-10(11)7-17/h1-5,8H,6,9H2
• InChIKey: RQVOEYBDYXYPMJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile?

The IUPAC name of 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile (CID 114014507) is 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1ccc(CCl)nc1.

What is the InChIKey of 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile?

The InChIKey is RQVOEYBDYXYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-6-13-3-4-14(8-18-13)19-9-11-5-12(16)2-1-10(11)7-17/h1-5,8H,6,9H2.

What are the key properties of 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile?

2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile has a molecular weight of 276.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114014507 — identifiers, structure, computed properties (public domain)

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