3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile

C₁₀H₉FN₂ — CID 55273925

About 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile

3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile (PubChem CID 55273925) has the molecular formula C₁₀H₉FN₂ and a molecular weight of 176.19 g/mol. Its IUPAC name is 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
• PubChem CID: 55273925
• Molecular Formula: C₁₀H₉FN₂
• Molecular Weight: 176.19 g/mol
• Exact Mass: 176.07
• IUPAC Name: 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
• SMILES: C=C[C@@H](N)c1cc(C#N)ccc1F
• InChI: InChI=1S/C10H9FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h2-5,10H,1,13H2/t10-/m1/s1
• InChIKey: ASMJCJCDTQPTLQ-SNVBAGLBSA-N
• XLogP: 1.88
• TPSA: 49.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.19
LogP ≤ 5	1.88
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 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile (CID 55273925) is 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile is C=C[C@@H](N)c1cc(C#N)ccc1F.

What is the InChIKey of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?

The InChIKey is ASMJCJCDTQPTLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9FN2/c1-2-10(13)8-5-7(6-12)3-4-9(8)11/h2-5,10H,1,13H2/t10-/m1/s1.

What are the key properties of 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile?

3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile has a molecular weight of 176.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55273925 — identifiers, structure, computed properties (public domain)

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