6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C28H14F8 — CID 138468414

About 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468414) has the molecular formula C28H14F8 and a molecular weight of 502.40 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468414
• Molecular Formula: C28H14F8
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.10
• IUPAC Name: 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Cc1ccc(/C=C/c2cc(F)c(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H14F8/c1-15-2-4-17(22(29)10-15)5-3-16-11-24(31)26(25(32)12-16)18-6-7-20-19(13-18)14-23(30)21(27(20)33)8-9-28(34,35)36/h2-7,10-14H,1H3/b5-3+
• InChIKey: LSIDTICIHVUCMO-HWKANZROSA-N
• XLogP: 8.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468414) is 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Cc1ccc(/C=C/c2cc(F)c(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is LSIDTICIHVUCMO-HWKANZROSA-N. The full InChI is InChI=1S/C28H14F8/c1-15-2-4-17(22(29)10-15)5-3-16-11-24(31)26(25(32)12-16)18-6-7-20-19(13-18)14-23(30)21(27(20)33)8-9-28(34,35)36/h2-7,10-14H,1H3/b5-3+.

What are the key properties of 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 502.40 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-difluoro-4-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).