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

C30H22F6 — CID 139850766

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (PubChem CID 139850766) has the molecular formula C30H22F6 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
• PubChem CID: 139850766
• Molecular Formula: C30H22F6
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
• SMILES: CCCc1ccc(C#Cc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C30H22F6/c1-2-3-19-4-6-20(7-5-19)8-9-21-11-15-25-24(16-21)14-13-23(29(25)33)12-10-22-17-26(31)28(27(32)18-22)30(34,35)36/h4-7,11,13-18H,2-3,10,12H2,1H3
• InChIKey: DSULGKTYIWCZBV-UHFFFAOYSA-N
• XLogP: 8.41
• 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	8.41
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]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (CID 139850766) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.

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

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is CCCc1ccc(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]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?

The InChIKey is DSULGKTYIWCZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6/c1-2-3-19-4-6-20(7-5-19)8-9-21-11-15-25-24(16-21)14-13-23(29(25)33)12-10-22-17-26(31)28(27(32)18-22)30(34,35)36/h4-7,11,13-18H,2-3,10,12H2,1H3.

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

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene has a molecular weight of 496.49 g/mol, XLogP of 8.41, 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-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).