1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene

C38H25ClF12O — CID 59583252

About 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene

1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene (PubChem CID 59583252) has the molecular formula C38H25ClF12O and a molecular weight of 761.05 g/mol. Its IUPAC name is 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
• PubChem CID: 59583252
• Molecular Formula: C38H25ClF12O
• Molecular Weight: 761.05 g/mol
• Exact Mass: 760.14
• IUPAC Name: 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
• SMILES: CCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H25ClF12O/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-31(45)36(32(46)12-21)38(50,51)52-24-17-25(39)33(28(42)18-24)22-13-26(40)34(27(41)14-22)23-15-29(43)35(30(44)16-23)37(47,48)49/h7-18H,2-6H2,1H3
• InChIKey: RBVUVFAGNXCHIP-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.05
LogP ≤ 5	13.58
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 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene?

The IUPAC name of 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene (CID 59583252) is 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene.

What is the SMILES notation for 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene?

The canonical SMILES for 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene is CCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(-c5cc(F)c(C(F)(F)F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1.

What is the InChIKey of 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene?

The InChIKey is RBVUVFAGNXCHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25ClF12O/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-31(45)36(32(46)12-21)38(50,51)52-24-17-25(39)33(28(42)18-24)22-13-26(40)34(27(41)14-22)23-15-29(43)35(30(44)16-23)37(47,48)49/h7-18H,2-6H2,1H3.

What are the key properties of 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene?

1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene has a molecular weight of 761.05 g/mol, XLogP of 13.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene is sourced from PubChem (CID 59583252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).