6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde

C13H14F2N2O — CID 156826505

About 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde

6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde (PubChem CID 156826505) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde
• PubChem CID: 156826505
• Molecular Formula: C13H14F2N2O
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.11
• IUPAC Name: 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde
• SMILES: CCc1nc(N2CC3C(C2)C3(F)F)ccc1C=O
• InChI: InChI=1S/C13H14F2N2O/c1-2-11-8(7-18)3-4-12(16-11)17-5-9-10(6-17)13(9,14)15/h3-4,7,9-10H,2,5-6H2,1H3
• InChIKey: VUBQNLQBZZZGJF-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.26
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde?

The IUPAC name of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde (CID 156826505) is 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde.

What is the SMILES notation for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde?

The canonical SMILES for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde is CCc1nc(N2CC3C(C2)C3(F)F)ccc1C=O.

What is the InChIKey of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde?

The InChIKey is VUBQNLQBZZZGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-2-11-8(7-18)3-4-12(16-11)17-5-9-10(6-17)13(9,14)15/h3-4,7,9-10H,2,5-6H2,1H3.

What are the key properties of 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde?

6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde has a molecular weight of 252.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethylpyridine-3-carbaldehyde is sourced from PubChem (CID 156826505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).