2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine

C28H34F10N2O5 — CID 86753505

About 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine

2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine (PubChem CID 86753505) has the molecular formula C28H34F10N2O5 and a molecular weight of 668.57 g/mol. Its IUPAC name is 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine.

Molecular Properties

• Compound Name: 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine
• PubChem CID: 86753505
• Molecular Formula: C28H34F10N2O5
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine
• SMILES: CCCCCCCOc1cnc(-c2ccc(OCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C28H34F10N2O5/c1-2-3-4-5-8-16-43-22-17-39-23(40-18-22)20-10-12-21(13-11-20)42-15-9-6-7-14-41-19-25(30,31)45-28(37,38)27(35,36)44-24(29)26(32,33)34/h10-13,17-18,24H,2-9,14-16,19H2,1H3
• InChIKey: HQHBOZPTBYZXFB-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 71.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine?

The IUPAC name of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine (CID 86753505) is 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine.

What is the SMILES notation for 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine?

The canonical SMILES for 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine is CCCCCCCOc1cnc(-c2ccc(OCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)C(F)(F)F)cc2)nc1.

What is the InChIKey of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine?

The InChIKey is HQHBOZPTBYZXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F10N2O5/c1-2-3-4-5-8-16-43-22-17-39-23(40-18-22)20-10-12-21(13-11-20)42-15-9-6-7-14-41-19-25(30,31)45-28(37,38)27(35,36)44-24(29)26(32,33)34/h10-13,17-18,24H,2-9,14-16,19H2,1H3.

What are the key properties of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine?

2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine has a molecular weight of 668.57 g/mol, XLogP of 8.73, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine is sourced from PubChem (CID 86753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).