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

C38H36F8O — CID 59330178

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

2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene (PubChem CID 59330178) has the molecular formula C38H36F8O and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
• PubChem CID: 59330178
• Molecular Formula: C38H36F8O
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.26
• IUPAC Name: 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
• SMILES: CCCCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1
• InChI: InChI=1S/C38H36F8O/c1-2-3-4-5-6-7-23-8-10-25(11-9-23)27-19-32(40)36(33(41)20-27)38(45,46)47-29-15-12-24(13-16-29)26-14-17-30(31(39)18-26)28-21-34(42)37(44)35(43)22-28/h12-23,25H,2-11H2,1H3
• InChIKey: LBVOONCDKYPLRA-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	12.62
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-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene?

The IUPAC name of 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene (CID 59330178) is 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene.

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

The canonical SMILES for 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene is CCCCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1.

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

The InChIKey is LBVOONCDKYPLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F8O/c1-2-3-4-5-6-7-23-8-10-25(11-9-23)27-19-32(40)36(33(41)20-27)38(45,46)47-29-15-12-24(13-16-29)26-14-17-30(31(39)18-26)28-21-34(42)37(44)35(43)22-28/h12-23,25H,2-11H2,1H3.

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

2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene has a molecular weight of 660.69 g/mol, XLogP of 12.62, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene is sourced from PubChem (CID 59330178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).