(3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol

C₁₂H₁₃F₂N₃O₂ — CID 140585760

About (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol

(3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol (PubChem CID 140585760) has the molecular formula C₁₂H₁₃F₂N₃O₂ and a molecular weight of 269.25 g/mol. Its IUPAC name is (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol.

Molecular Properties

• Compound Name: (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol
• PubChem CID: 140585760
• Molecular Formula: C₁₂H₁₃F₂N₃O₂
• Molecular Weight: 269.25 g/mol
• Exact Mass: 269.10
• IUPAC Name: (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol
• SMILES: C=C(O)[C@@H](OCc1ccccc1)C(F)(F)CN=[N+]=[N-]
• InChI: InChI=1S/C12H13F2N3O2/c1-9(18)11(12(13,14)8-16-17-15)19-7-10-5-3-2-4-6-10/h2-6,11,18H,1,7-8H2/t11-/m1/s1
• InChIKey: STIAQIDTERYMRV-LLVKDONJSA-N
• XLogP: 3.59
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.25
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol?

The IUPAC name of (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol (CID 140585760) is (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol.

What is the SMILES notation for (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol?

The canonical SMILES for (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol is C=C(O)[C@@H](OCc1ccccc1)C(F)(F)CN=[N+]=[N-].

What is the InChIKey of (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol?

The InChIKey is STIAQIDTERYMRV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-9(18)11(12(13,14)8-16-17-15)19-7-10-5-3-2-4-6-10/h2-6,11,18H,1,7-8H2/t11-/m1/s1.

What are the key properties of (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol?

(3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol has a molecular weight of 269.25 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol is sourced from PubChem (CID 140585760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140585760 — identifiers, structure, computed properties (public domain)

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