(2S,4S)-4-fluoro-2-hexyloxane

C₁₁H₂₁FO — CID 154714295

About (2S,4S)-4-fluoro-2-hexyloxane

(2S,4S)-4-fluoro-2-hexyloxane (PubChem CID 154714295) has the molecular formula C₁₁H₂₁FO and a molecular weight of 188.29 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-hexyloxane.

Molecular Properties

• Compound Name: (2S,4S)-4-fluoro-2-hexyloxane
• PubChem CID: 154714295
• Molecular Formula: C₁₁H₂₁FO
• Molecular Weight: 188.29 g/mol
• Exact Mass: 188.16
• IUPAC Name: (2S,4S)-4-fluoro-2-hexyloxane
• SMILES: CCCCCC[C@H]1C[C@@H](F)CCO1
• InChI: InChI=1S/C11H21FO/c1-2-3-4-5-6-11-9-10(12)7-8-13-11/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
• InChIKey: NLUIFPMBYUJTAQ-QWRGUYRKSA-N
• XLogP: 3.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	188.29
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-hexyloxane?

The IUPAC name of (2S,4S)-4-fluoro-2-hexyloxane (CID 154714295) is (2S,4S)-4-fluoro-2-hexyloxane.

What is the SMILES notation for (2S,4S)-4-fluoro-2-hexyloxane?

The canonical SMILES for (2S,4S)-4-fluoro-2-hexyloxane is CCCCCC[C@H]1C[C@@H](F)CCO1.

What is the InChIKey of (2S,4S)-4-fluoro-2-hexyloxane?

The InChIKey is NLUIFPMBYUJTAQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H21FO/c1-2-3-4-5-6-11-9-10(12)7-8-13-11/h10-11H,2-9H2,1H3/t10-,11-/m0/s1.

What are the key properties of (2S,4S)-4-fluoro-2-hexyloxane?

(2S,4S)-4-fluoro-2-hexyloxane has a molecular weight of 188.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-fluoro-2-hexyloxane is sourced from PubChem (CID 154714295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154714295 — identifiers, structure, computed properties (public domain)

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