2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

C37H39F9O2 — CID 59328448

About 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (PubChem CID 59328448) has the molecular formula C37H39F9O2 and a molecular weight of 686.70 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• PubChem CID: 59328448
• Molecular Formula: C37H39F9O2
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.28
• IUPAC Name: 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• SMILES: CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C37H39F9O2/c1-2-3-4-5-22-6-8-24(9-7-22)27-19-32(40)35(33(41)20-27)36(42,43)47-28-15-16-29(30(38)21-28)25-12-10-23(11-13-25)26-14-17-34(31(39)18-26)48-37(44,45)46/h14-25H,2-13H2,1H3
• InChIKey: DHQLJJXHBOOTJA-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.70
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (CID 59328448) is 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

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

The canonical SMILES for 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(C4CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is DHQLJJXHBOOTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F9O2/c1-2-3-4-5-22-6-8-24(9-7-22)27-19-32(40)35(33(41)20-27)36(42,43)47-28-15-16-29(30(38)21-28)25-12-10-23(11-13-25)26-14-17-34(31(39)18-26)48-37(44,45)46/h14-25H,2-13H2,1H3.

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

2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene has a molecular weight of 686.70 g/mol, XLogP of 12.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 59328448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).