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

C38H35F9O — CID 59328176

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

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene (PubChem CID 59328176) has the molecular formula C38H35F9O and a molecular weight of 678.68 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
• PubChem CID: 59328176
• Molecular Formula: C38H35F9O
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.25
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
• SMILES: CCCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C38H35F9O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-17-32(41)36(33(42)18-25)38(46,47)48-27-13-15-29(31(40)21-27)26-19-34(43)37(45)35(44)20-26/h12-23H,2-11H2,1H3
• InChIKey: VTSCUSCGFGCBJK-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	12.76
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-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene (CID 59328176) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene.

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

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene is CCCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is VTSCUSCGFGCBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F9O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-17-32(41)36(33(42)18-25)38(46,47)48-27-13-15-29(31(40)21-27)26-19-34(43)37(45)35(44)20-26/h12-23H,2-11H2,1H3.

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

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene has a molecular weight of 678.68 g/mol, XLogP of 12.76, 12 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-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 59328176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).