2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene

C29H30F4O — CID 139871369

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene (PubChem CID 139871369) has the molecular formula C29H30F4O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene
• PubChem CID: 139871369
• Molecular Formula: C29H30F4O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene
• SMILES: C=CC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C29H30F4O/c1-2-19-3-5-20(6-4-19)7-8-21-10-15-25-24(17-21)14-13-23(28(25)31)12-9-22-11-16-27(26(30)18-22)34-29(32)33/h2,10-11,13-20,29H,1,3-9,12H2
• InChIKey: WINJSQBYQPGJKZ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	8.43
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 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene (CID 139871369) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene.

What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene?

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene is C=CC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene?

The InChIKey is WINJSQBYQPGJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O/c1-2-19-3-5-20(6-4-19)7-8-21-10-15-25-24(17-21)14-13-23(28(25)31)12-9-22-11-16-27(26(30)18-22)34-29(32)33/h2,10-11,13-20,29H,1,3-9,12H2.

What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene?

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene has a molecular weight of 470.55 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139871369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).