2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

C37H40F8O — CID 59329654

About 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (PubChem CID 59329654) has the molecular formula C37H40F8O and a molecular weight of 652.71 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
• PubChem CID: 59329654
• Molecular Formula: C37H40F8O
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.30
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
• SMILES: CCCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C37H40F8O/c1-2-3-4-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-17-31(39)35(32(40)18-26)37(44,45)46-28-15-16-29(30(38)21-28)27-19-33(41)36(43)34(42)20-27/h15-25H,2-14H2,1H3
• InChIKey: CORNIJMGQRCDIP-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (CID 59329654) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is CCCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?

The InChIKey is CORNIJMGQRCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F8O/c1-2-3-4-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-17-31(39)35(32(40)18-26)37(44,45)46-28-15-16-29(30(38)21-28)27-19-33(41)36(43)34(42)20-27/h15-25H,2-14H2,1H3.

What are the key properties of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene has a molecular weight of 652.71 g/mol, XLogP of 12.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 59329654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).