2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C38H27F11O — CID 59328010

About 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59328010) has the molecular formula C38H27F11O and a molecular weight of 708.61 g/mol. Its IUPAC name is 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59328010
• Molecular Formula: C38H27F11O
• Molecular Weight: 708.61 g/mol
• Exact Mass: 708.19
• IUPAC Name: 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H27F11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-27(29(40)14-23)25-17-33(44)36(34(45)18-25)38(48,49)50-26-11-13-28(30(41)19-26)24-15-31(42)35(32(43)16-24)37(46,47)20-39/h6-19H,2-5,20H2,1H3
• InChIKey: PCQVXKGJZWSVSV-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59328010) is 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is PCQVXKGJZWSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F11O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-27(29(40)14-23)25-17-33(44)36(34(45)18-25)38(48,49)50-26-11-13-28(30(41)19-26)24-15-31(42)35(32(43)16-24)37(46,47)20-39/h6-19H,2-5,20H2,1H3.

What are the key properties of 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 708.61 g/mol, XLogP of 12.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59328010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).