2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine

C₂₆H₃₉FN₂O — CID 150635255

About 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine

2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine (PubChem CID 150635255) has the molecular formula C₂₆H₃₉FN₂O and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
• PubChem CID: 150635255
• Molecular Formula: C₂₆H₃₉FN₂O
• Molecular Weight: 414.61 g/mol
• Exact Mass: 414.30
• IUPAC Name: 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(OC(CCC)CC[C@H](C)F)cc2)nc1
• InChI: InChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-19-28-26(29-20-22)23-14-17-25(18-15-23)30-24(11-5-2)16-13-21(3)27/h14-15,17-21,24H,4-13,16H2,1-3H3/t21-,24?/m0/s1
• InChIKey: IYTDOKHLRNTHIF-XEGCMXMBSA-N
• XLogP: 7.73
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.61
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?

The IUPAC name of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine (CID 150635255) is 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine.

What is the SMILES notation for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?

The canonical SMILES for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC(CCC)CC[C@H](C)F)cc2)nc1.

What is the InChIKey of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?

The InChIKey is IYTDOKHLRNTHIF-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-19-28-26(29-20-22)23-14-17-25(18-15-23)30-24(11-5-2)16-13-21(3)27/h14-15,17-21,24H,4-13,16H2,1-3H3/t21-,24?/m0/s1.

What are the key properties of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?

2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine has a molecular weight of 414.61 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine is sourced from PubChem (CID 150635255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150635255 — identifiers, structure, computed properties (public domain)

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