2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene

C28H25F7 — CID 59247155

About 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene (PubChem CID 59247155) has the molecular formula C28H25F7 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
• PubChem CID: 59247155
• Molecular Formula: C28H25F7
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.18
• IUPAC Name: 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
• SMILES: CCCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C28H25F7/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-14-25(31)27(26(32)15-20)21-16-23(29)22(24(30)17-21)12-13-28(33,34)35/h8-17H,2-7H2,1H3/b13-12+
• InChIKey: RUGZRPDRYLNGCU-OUKQBFOZSA-N
• XLogP: 9.67
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene?

The IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene (CID 59247155) is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene.

What is the SMILES notation for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene?

The canonical SMILES for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene is CCCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene?

The InChIKey is RUGZRPDRYLNGCU-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H25F7/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-14-25(31)27(26(32)15-20)21-16-23(29)22(24(30)17-21)12-13-28(33,34)35/h8-17H,2-7H2,1H3/b13-12+.

What are the key properties of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene?

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene has a molecular weight of 494.49 g/mol, XLogP of 9.67, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene is sourced from PubChem (CID 59247155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).