2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene

C30H24F6O — CID 139851514

About 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene (PubChem CID 139851514) has the molecular formula C30H24F6O and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene
• PubChem CID: 139851514
• Molecular Formula: C30H24F6O
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene
• SMILES: C#CC1CCC(CCc2ccc3c(F)c(C#Cc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C30H24F6O/c1-2-19-3-5-20(6-4-19)7-8-21-10-14-25-24(15-21)13-12-23(28(25)33)11-9-22-16-26(31)29(27(32)17-22)37-18-30(34,35)36/h1,10,12-17,19-20H,3-8,18H2
• InChIKey: NJENVWLWBSIXEK-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene (CID 139851514) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene is C#CC1CCC(CCc2ccc3c(F)c(C#Cc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene?

The InChIKey is NJENVWLWBSIXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6O/c1-2-19-3-5-20(6-4-19)7-8-21-10-14-25-24(15-21)13-12-23(28(25)33)11-9-22-16-26(31)29(27(32)17-22)37-18-30(34,35)36/h1,10,12-17,19-20H,3-8,18H2.

What are the key properties of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene?

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene has a molecular weight of 514.51 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]-6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139851514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).