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

C26H22F6 — CID 162555824

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

1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 162555824) has the molecular formula C26H22F6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
• PubChem CID: 162555824
• Molecular Formula: C26H22F6
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
• SMILES: CCCC(C)c1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2)c(F)c1
• InChI: InChI=1S/C26H22F6/c1-3-4-16(2)19-9-10-21(23(27)13-19)18-7-5-17(6-8-18)20-14-24(28)22(25(29)15-20)11-12-26(30,31)32/h5-16H,3-4H2,1-2H3/b12-11+
• InChIKey: SEZBYNTYXPHNMA-VAWYXSNFSA-N
• XLogP: 8.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

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

The IUPAC name of 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 162555824) is 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

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

The canonical SMILES for 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCC(C)c1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2)c(F)c1.

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

The InChIKey is SEZBYNTYXPHNMA-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H22F6/c1-3-4-16(2)19-9-10-21(23(27)13-19)18-7-5-17(6-8-18)20-14-24(28)22(25(29)15-20)11-12-26(30,31)32/h5-16H,3-4H2,1-2H3/b12-11+.

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

1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 448.45 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 162555824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).