2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine

C28H30F14N2O5 — CID 22880426

About 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine

2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine (PubChem CID 22880426) has the molecular formula C28H30F14N2O5 and a molecular weight of 740.53 g/mol. Its IUPAC name is 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine
• PubChem CID: 22880426
• Molecular Formula: C28H30F14N2O5
• Molecular Weight: 740.53 g/mol
• Exact Mass: 740.19
• IUPAC Name: 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(OC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)cc2)nc1
• InChI: InChI=1S/C28H30F14N2O5/c1-2-3-4-5-6-7-8-18-13-43-22(44-14-18)19-9-11-21(12-10-19)46-16-20(29)15-45-17-23(30,31)47-24(32,33)25(34,35)48-26(36,37)27(38,39)49-28(40,41)42/h9-14,20H,2-8,15-17H2,1H3/t20-/m1/s1
• InChIKey: HFDFXHKKARKYTC-HXUWFJFHSA-N
• XLogP: 9.31
• TPSA: 71.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.53
LogP ≤ 5	9.31
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-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine?

The IUPAC name of 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine (CID 22880426) is 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine.

What is the SMILES notation for 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine?

The canonical SMILES for 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)cc2)nc1.

What is the InChIKey of 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine?

The InChIKey is HFDFXHKKARKYTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30F14N2O5/c1-2-3-4-5-6-7-8-18-13-43-22(44-14-18)19-9-11-21(12-10-19)46-16-20(29)15-45-17-23(30,31)47-24(32,33)25(34,35)48-26(36,37)27(38,39)49-28(40,41)42/h9-14,20H,2-8,15-17H2,1H3/t20-/m1/s1.

What are the key properties of 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine?

2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine has a molecular weight of 740.53 g/mol, XLogP of 9.31, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 22880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).