2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene

C23H12F8 — CID 59247102

About 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene

2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene (PubChem CID 59247102) has the molecular formula C23H12F8 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene
• PubChem CID: 59247102
• Molecular Formula: C23H12F8
• Molecular Weight: 440.33 g/mol
• Exact Mass: 440.08
• IUPAC Name: 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene
• SMILES: CCc1ccc(-c2cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C23H12F8/c1-2-12-3-4-15(17(24)7-12)13-8-20(27)22(21(28)9-13)14-10-18(25)16(19(26)11-14)5-6-23(29,30)31/h3-4,7-11H,2H2,1H3
• InChIKey: FXMAQJXMPZRHRO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.33
LogP ≤ 5	7.19
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-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene?

The IUPAC name of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene (CID 59247102) is 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene.

What is the SMILES notation for 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene?

The canonical SMILES for 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene is CCc1ccc(-c2cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene?

The InChIKey is FXMAQJXMPZRHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F8/c1-2-12-3-4-15(17(24)7-12)13-8-20(27)22(21(28)9-13)14-10-18(25)16(19(26)11-14)5-6-23(29,30)31/h3-4,7-11H,2H2,1H3.

What are the key properties of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene?

2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene has a molecular weight of 440.33 g/mol, XLogP of 7.19, 3 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-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene is sourced from PubChem (CID 59247102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).