2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

C₈H₁₂FNO₂ — CID 105435411

About 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (PubChem CID 105435411) has the molecular formula C₈H₁₂FNO₂ and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.

Molecular Properties

• Compound Name: 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
• PubChem CID: 105435411
• Molecular Formula: C₈H₁₂FNO₂
• Molecular Weight: 173.19 g/mol
• Exact Mass: 173.09
• IUPAC Name: 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
• SMILES: CN1CC=C(C(F)C(=O)O)CC1
• InChI: InChI=1S/C8H12FNO2/c1-10-4-2-6(3-5-10)7(9)8(11)12/h2,7H,3-5H2,1H3,(H,11,12)
• InChIKey: QLUAAFRQGXGFCU-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.19
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?

The IUPAC name of 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (CID 105435411) is 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.

What is the SMILES notation for 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?

The canonical SMILES for 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is CN1CC=C(C(F)C(=O)O)CC1.

What is the InChIKey of 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?

The InChIKey is QLUAAFRQGXGFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-10-4-2-6(3-5-10)7(9)8(11)12/h2,7H,3-5H2,1H3,(H,11,12).

What are the key properties of 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?

2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid has a molecular weight of 173.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is sourced from PubChem (CID 105435411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105435411 — identifiers, structure, computed properties (public domain)

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