2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine

C61H72F14N6O4 — CID 54505308

About 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine

2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine (PubChem CID 54505308) has the molecular formula C61H72F14N6O4 and a molecular weight of 1219.26 g/mol. Its IUPAC name is 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine
• PubChem CID: 54505308
• Molecular Formula: C61H72F14N6O4
• Molecular Weight: 1219.26 g/mol
• Exact Mass: 1218.54
• IUPAC Name: 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1.CCCCCCCCc1cnc(-c2ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc2)nc1.CCCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)OC(F)(F)F)cc2)nc1
• InChI: InChI=1S/C22H25F7N2O2.C20H21F7N2O2.C19H26N2/c1-2-3-4-5-6-7-8-16-13-30-19(31-14-16)17-9-11-18(12-10-17)32-15-20(23,24)33-22(28,29)21(25,26)27;1-2-3-4-5-6-14-11-28-17(29-12-14)15-7-9-16(10-8-15)30-13-18(21,22)19(23,24)31-20(25,26)27;1-3-4-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(2)11-13-18/h9-14H,2-8,15H2,1H3;7-12H,2-6,13H2,1H3;10-15H,3-9H2,1-2H3
• InChIKey: YFGKELOOBIXBFP-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.26
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine?

The IUPAC name of 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine (CID 54505308) is 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine.

What is the SMILES notation for 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine?

The canonical SMILES for 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1.CCCCCCCCc1cnc(-c2ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc2)nc1.CCCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)OC(F)(F)F)cc2)nc1.

What is the InChIKey of 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine?

The InChIKey is YFGKELOOBIXBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F7N2O2.C20H21F7N2O2.C19H26N2/c1-2-3-4-5-6-7-8-16-13-30-19(31-14-16)17-9-11-18(12-10-17)32-15-20(23,24)33-22(28,29)21(25,26)27;1-2-3-4-5-6-14-11-28-17(29-12-14)15-7-9-16(10-8-15)30-13-18(21,22)19(23,24)31-20(25,26)27;1-3-4-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(2)11-13-18/h9-14H,2-8,15H2,1H3;7-12H,2-6,13H2,1H3;10-15H,3-9H2,1-2H3.

What are the key properties of 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine?

2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine has a molecular weight of 1219.26 g/mol, XLogP of 18.95, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine is sourced from PubChem (CID 54505308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).