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

C30H22F6 — CID 139850660

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene (PubChem CID 139850660) has the molecular formula C30H22F6 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene
• PubChem CID: 139850660
• Molecular Formula: C30H22F6
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene
• SMILES: CCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(CC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C30H22F6/c1-2-19-3-5-20(6-4-19)7-8-21-10-14-25-24(15-21)13-12-23(29(25)33)11-9-22-16-27(31)26(28(32)17-22)18-30(34,35)36/h3-6,10,12-17H,2,9,11,18H2,1H3
• InChIKey: HIRXMUVZCSHHAI-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	8.11
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-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene (CID 139850660) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene.

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

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

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

The InChIKey is HIRXMUVZCSHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6/c1-2-19-3-5-20(6-4-19)7-8-21-10-14-25-24(15-21)13-12-23(29(25)33)11-9-22-16-27(31)26(28(32)17-22)18-30(34,35)36/h3-6,10,12-17H,2,9,11,18H2,1H3.

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene has a molecular weight of 496.49 g/mol, XLogP of 8.11, 5 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-(2,2,2-trifluoroethyl)phenyl]ethyl]-6-[2-(4-ethylphenyl)ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139850660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).