FJAIUYIDJVBTBW-UHFFFAOYSA-N

C₈H₆ClF₃N₂O₂ — CID 144987991

About FJAIUYIDJVBTBW-UHFFFAOYSA-N

FJAIUYIDJVBTBW-UHFFFAOYSA-N (PubChem CID 144987991) has the molecular formula C₈H₆ClF₃N₂O₂ and a molecular weight of 254.59 g/mol. Its IUPAC name is N-hydroxy-5-(2,2,2-trifluoroethoxy)pyridine-2-carboximidoyl chloride.

Molecular Properties

• Compound Name: FJAIUYIDJVBTBW-UHFFFAOYSA-N
• PubChem CID: 144987991
• Molecular Formula: C₈H₆ClF₃N₂O₂
• Molecular Weight: 254.59 g/mol
• Exact Mass: 254.01
• IUPAC Name: N-hydroxy-5-(2,2,2-trifluoroethoxy)pyridine-2-carboximidoyl chloride
• SMILES: ON=C(Cl)c1ccc(OCC(F)(F)F)cn1
• InChI: InChI=1S/C8H6ClF3N2O2/c9-7(14-15)6-2-1-5(3-13-6)16-4-8(10,11)12/h1-3,15H,4H2
• InChIKey: FJAIUYIDJVBTBW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.59
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of FJAIUYIDJVBTBW-UHFFFAOYSA-N (CID 144987991) is N-hydroxy-5-(2,2,2-trifluoroethoxy)pyridine-2-carboximidoyl chloride.

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

The canonical SMILES for FJAIUYIDJVBTBW-UHFFFAOYSA-N is ON=C(Cl)c1ccc(OCC(F)(F)F)cn1.

What is the InChIKey of FJAIUYIDJVBTBW-UHFFFAOYSA-N?

The InChIKey is FJAIUYIDJVBTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c9-7(14-15)6-2-1-5(3-13-6)16-4-8(10,11)12/h1-3,15H,4H2.

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

FJAIUYIDJVBTBW-UHFFFAOYSA-N has a molecular weight of 254.59 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for FJAIUYIDJVBTBW-UHFFFAOYSA-N is sourced from PubChem (CID 144987991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144987991 — identifiers, structure, computed properties (public domain)

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