2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal

C₈H₁₄FNO — CID 105431227

About 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal

2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal (PubChem CID 105431227) has the molecular formula C₈H₁₄FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal.

Molecular Properties

• Compound Name: 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal
• PubChem CID: 105431227
• Molecular Formula: C₈H₁₄FNO
• Molecular Weight: 159.20 g/mol
• Exact Mass: 159.11
• IUPAC Name: 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal
• SMILES: CN1CCC(CC(F)C=O)C1
• InChI: InChI=1S/C8H14FNO/c1-10-3-2-7(5-10)4-8(9)6-11/h6-8H,2-5H2,1H3
• InChIKey: YSABJEQMWATRFF-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.20
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal?

The IUPAC name of 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal (CID 105431227) is 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal.

What is the SMILES notation for 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal?

The canonical SMILES for 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal is CN1CCC(CC(F)C=O)C1.

What is the InChIKey of 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal?

The InChIKey is YSABJEQMWATRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO/c1-10-3-2-7(5-10)4-8(9)6-11/h6-8H,2-5H2,1H3.

What are the key properties of 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal?

2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal has a molecular weight of 159.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-(1-methylpyrrolidin-3-yl)propanal is sourced from PubChem (CID 105431227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105431227 — identifiers, structure, computed properties (public domain)

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