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

C29H20F6 — CID 139850823

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene (PubChem CID 139850823) has the molecular formula C29H20F6 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene
• PubChem CID: 139850823
• Molecular Formula: C29H20F6
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene
• SMILES: CCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C29H20F6/c1-2-18-3-5-19(6-4-18)7-8-20-10-14-24-23(15-20)13-12-22(28(24)32)11-9-21-16-25(30)27(26(31)17-21)29(33,34)35/h3-6,10,12-17H,2,9,11H2,1H3
• InChIKey: SVXOAAYUJAWXSQ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene (CID 139850823) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene.

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

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene is CCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1.

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

The InChIKey is SVXOAAYUJAWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6/c1-2-18-3-5-19(6-4-18)7-8-20-10-14-24-23(15-20)13-12-22(28(24)32)11-9-21-16-25(30)27(26(31)17-21)29(33,34)35/h3-6,10,12-17H,2,9,11H2,1H3.

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene has a molecular weight of 482.47 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139850823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).