5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

C35H29F9O2 — CID 139504527

About 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 139504527) has the molecular formula C35H29F9O2 and a molecular weight of 652.60 g/mol. Its IUPAC name is 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• PubChem CID: 139504527
• Molecular Formula: C35H29F9O2
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.20
• IUPAC Name: 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
• SMILES: CCC(C)COC(c1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1)C1CCC1
• InChI: InChI=1S/C35H29F9O2/c1-3-18(2)17-45-34(19-5-4-6-19)20-7-9-24(26(36)11-20)21-12-28(38)32(29(39)13-21)35(43,44)46-23-8-10-25(27(37)16-23)22-14-30(40)33(42)31(41)15-22/h7-16,18-19,34H,3-6,17H2,1-2H3
• InChIKey: OHMIAESIRLMNKO-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (CID 139504527) is 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is CCC(C)COC(c1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1)C1CCC1.

What is the InChIKey of 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

The InChIKey is OHMIAESIRLMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F9O2/c1-3-18(2)17-45-34(19-5-4-6-19)20-7-9-24(26(36)11-20)21-12-28(38)32(29(39)13-21)35(43,44)46-23-8-10-25(27(37)16-23)22-14-30(40)33(42)31(41)15-22/h7-16,18-19,34H,3-6,17H2,1-2H3.

What are the key properties of 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?

5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 652.60 g/mol, XLogP of 11.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[cyclobutyl(2-methylbutoxy)methyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 139504527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).