Opera_ID_342

C₂₁H₂₈FNO₂ — CID 2939671

About Opera_ID_342

Opera_ID_342 (PubChem CID 2939671) has the molecular formula C₂₁H₂₈FNO₂ and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.

Molecular Properties

• Compound Name: Opera_ID_342
• PubChem CID: 2939671
• Molecular Formula: C₂₁H₂₈FNO₂
• Molecular Weight: 345.46 g/mol
• Exact Mass: 345.21
• IUPAC Name: N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
• SMILES: CC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1
• InChI: InChI=1S/C21H28FNO2/c1-21(2)14-16(10-13-25-21)15-23-11-9-19(20-4-3-12-24-20)17-5-7-18(22)8-6-17/h3-8,12,16,19,23H,9-11,13-15H2,1-2H3
• InChIKey: PVZQSKKTJZATRH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 34.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Opera_ID_342?

The IUPAC name of Opera_ID_342 (CID 2939671) is N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.

What is the SMILES notation for Opera_ID_342?

The canonical SMILES for Opera_ID_342 is CC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1.

What is the InChIKey of Opera_ID_342?

The InChIKey is PVZQSKKTJZATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-21(2)14-16(10-13-25-21)15-23-11-9-19(20-4-3-12-24-20)17-5-7-18(22)8-6-17/h3-8,12,16,19,23H,9-11,13-15H2,1-2H3.

What are the key properties of Opera_ID_342?

Opera_ID_342 has a molecular weight of 345.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Opera_ID_342 is sourced from PubChem (CID 2939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2939671 — identifiers, structure, computed properties (public domain)

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