2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

C34H30F6O — CID 139850643

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139850643) has the molecular formula C34H30F6O and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
• PubChem CID: 139850643
• Molecular Formula: C34H30F6O
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
• SMILES: CCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C34H30F6O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(32(29)37)16-14-26-21-30(35)33(31(36)22-26)41-34(38,39)40/h8-11,15,17-22H,2-7,14,16H2,1H3
• InChIKey: AROZVXBZALAOIC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139850643) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The InChIKey is AROZVXBZALAOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(32(29)37)16-14-26-21-30(35)33(31(36)22-26)41-34(38,39)40/h8-11,15,17-22H,2-7,14,16H2,1H3.

What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 568.60 g/mol, XLogP of 9.85, 10 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-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).