6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene

C30H25F5O — CID 139851231

About 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene

6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139851231) has the molecular formula C30H25F5O and a molecular weight of 496.52 g/mol. Its IUPAC name is 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
• PubChem CID: 139851231
• Molecular Formula: C30H25F5O
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.18
• IUPAC Name: 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
• SMILES: C#CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C30H25F5O/c1-2-20-3-5-21(6-4-20)7-8-22-10-15-26-25(17-22)14-13-24(29(26)32)12-9-23-11-16-28(27(31)18-23)36-19-30(33,34)35/h1,10-11,13-18,20-21H,3-8,19H2
• InChIKey: HCFXAERLDGLTJV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	7.83
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 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene?

The IUPAC name of 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene (CID 139851231) is 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene is C#CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is HCFXAERLDGLTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5O/c1-2-20-3-5-21(6-4-20)7-8-22-10-15-26-25(17-22)14-13-24(29(26)32)12-9-23-11-16-28(27(31)18-23)36-19-30(33,34)35/h1,10-11,13-18,20-21H,3-8,19H2.

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

6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 496.52 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).