1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C23H23F5O — CID 123960892

About 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 123960892) has the molecular formula C23H23F5O and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 123960892
• Molecular Formula: C23H23F5O
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(-c2ccc(C3CCC(C=CCF)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C23H23F5O/c1-2-29-19-12-11-18(22(27)23(19)28)17-10-9-16(20(25)21(17)26)15-7-5-14(6-8-15)4-3-13-24/h3-4,9-12,14-15H,2,5-8,13H2,1H3
• InChIKey: DDOFFZCEUQWICP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 123960892) is 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C3CCC(C=CCF)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is DDOFFZCEUQWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5O/c1-2-29-19-12-11-18(22(27)23(19)28)17-10-9-16(20(25)21(17)26)15-7-5-14(6-8-15)4-3-13-24/h3-4,9-12,14-15H,2,5-8,13H2,1H3.

What are the key properties of 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 410.43 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 123960892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).