2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine

C28H34F10N2O5 — CID 21225343

About 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine

2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine (PubChem CID 21225343) 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-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine.

Molecular Properties

• Compound Name: 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine
• PubChem CID: 21225343
• 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-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine
• SMILES: CCCCCCCCOc1cnc(-c2ccc(OCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)c(F)c2)nc1
• InChI: InChI=1S/C28H34F10N2O5/c1-2-3-4-5-6-9-14-42-21-17-39-24(40-18-21)20-11-12-23(22(29)16-20)43-15-10-7-8-13-41-19-25(30,31)44-26(32,33)27(34,35)45-28(36,37)38/h11-12,16-18H,2-10,13-15,19H2,1H3
• InChIKey: AYVXVMLZBMJTCU-UHFFFAOYSA-N
• XLogP: 8.92
• 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	8.92
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-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine?

The IUPAC name of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine (CID 21225343) is 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine.

What is the SMILES notation for 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine?

The canonical SMILES for 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(OCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)c(F)c2)nc1.

What is the InChIKey of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine?

The InChIKey is AYVXVMLZBMJTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F10N2O5/c1-2-3-4-5-6-9-14-42-21-17-39-24(40-18-21)20-11-12-23(22(29)16-20)43-15-10-7-8-13-41-19-25(30,31)44-26(32,33)27(34,35)45-28(36,37)38/h11-12,16-18H,2-10,13-15,19H2,1H3.

What are the key properties of 2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine?

2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine has a molecular weight of 668.57 g/mol, XLogP of 8.92, 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-(trifluoromethoxy)ethoxy]ethoxy]pentoxy]-3-fluorophenyl]-5-octoxypyrimidine is sourced from PubChem (CID 21225343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).