XJCZNWNYWJRABK-UHFFFAOYSA-N

C₁₅H₁₆ClF₂NO₂ — CID 149224711

About XJCZNWNYWJRABK-UHFFFAOYSA-N

XJCZNWNYWJRABK-UHFFFAOYSA-N (PubChem CID 149224711) has the molecular formula C₁₅H₁₆ClF₂NO₂ and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: XJCZNWNYWJRABK-UHFFFAOYSA-N
• PubChem CID: 149224711
• Molecular Formula: C₁₅H₁₆ClF₂NO₂
• Molecular Weight: 315.75 g/mol
• Exact Mass: 315.08
• IUPAC Name: 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one
• SMILES: O=C1C=C(CCC(Cc2ccc(Cl)nc2)CC(F)F)CO1
• InChI: InChI=1S/C15H16ClF2NO2/c16-13-4-3-11(8-19-13)5-10(6-14(17)18)1-2-12-7-15(20)21-9-12/h3-4,7-8,10,14H,1-2,5-6,9H2
• InChIKey: XJCZNWNYWJRABK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of XJCZNWNYWJRABK-UHFFFAOYSA-N?

The IUPAC name of XJCZNWNYWJRABK-UHFFFAOYSA-N (CID 149224711) is 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one.

What is the SMILES notation for XJCZNWNYWJRABK-UHFFFAOYSA-N?

The canonical SMILES for XJCZNWNYWJRABK-UHFFFAOYSA-N is O=C1C=C(CCC(Cc2ccc(Cl)nc2)CC(F)F)CO1.

What is the InChIKey of XJCZNWNYWJRABK-UHFFFAOYSA-N?

The InChIKey is XJCZNWNYWJRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO2/c16-13-4-3-11(8-19-13)5-10(6-14(17)18)1-2-12-7-15(20)21-9-12/h3-4,7-8,10,14H,1-2,5-6,9H2.

What are the key properties of XJCZNWNYWJRABK-UHFFFAOYSA-N?

XJCZNWNYWJRABK-UHFFFAOYSA-N has a molecular weight of 315.75 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for XJCZNWNYWJRABK-UHFFFAOYSA-N is sourced from PubChem (CID 149224711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149224711 — identifiers, structure, computed properties (public domain)

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