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

C26H21F7 — CID 59247083

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

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 59247083) has the molecular formula C26H21F7 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• PubChem CID: 59247083
• Molecular Formula: C26H21F7
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C26H21F7/c1-2-3-4-5-16-6-8-17(9-7-16)18-12-23(29)25(24(30)13-18)19-14-21(27)20(22(28)15-19)10-11-26(31,32)33/h6-15H,2-5H2,1H3/b11-10+
• InChIKey: KZGRGSCRCKGIEX-ZHACJKMWSA-N
• XLogP: 8.89
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	8.89
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-pentylphenyl)benzene?

The IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 59247083) is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)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-pentylphenyl)benzene?

The canonical SMILES for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-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-pentylphenyl)benzene?

The InChIKey is KZGRGSCRCKGIEX-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H21F7/c1-2-3-4-5-16-6-8-17(9-7-16)18-12-23(29)25(24(30)13-18)19-14-21(27)20(22(28)15-19)10-11-26(31,32)33/h6-15H,2-5H2,1H3/b11-10+.

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

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 466.44 g/mol, XLogP of 8.89, 7 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-pentylphenyl)benzene is sourced from PubChem (CID 59247083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).