Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate

C₁₀H₁₀Cl₃FN₆O₂ — CID 155539118

About Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate

Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (PubChem CID 155539118) has the molecular formula C₁₀H₁₀Cl₃FN₆O₂ and a molecular weight of 371.59 g/mol. Its IUPAC name is ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate.

Molecular Properties

• Compound Name: Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
• PubChem CID: 155539118
• Molecular Formula: C₁₀H₁₀Cl₃FN₆O₂
• Molecular Weight: 371.59 g/mol
• Exact Mass: 369.99
• IUPAC Name: ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
• SMILES: CCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H10Cl3FN6O2/c1-2-22-9(21)19-7(10(11,12)13)20-3-16-4-5(15)17-8(14)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18)
• InChIKey: HSYZXYNDSYNIDR-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?

The IUPAC name of Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (CID 155539118) is ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate.

What is the SMILES notation for Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?

The canonical SMILES for Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate is CCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl.

What is the InChIKey of Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?

The InChIKey is HSYZXYNDSYNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3FN6O2/c1-2-22-9(21)19-7(10(11,12)13)20-3-16-4-5(15)17-8(14)18-6(4)20/h3,7H,2H2,1H3,(H,19,21)(H2,15,17,18).

What are the key properties of Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate?

Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate has a molecular weight of 371.59 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 155539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155539118 — identifiers, structure, computed properties (public domain)

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