2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine

C31H34F16N2O4 — CID 23225194

About 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine

2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine (PubChem CID 23225194) has the molecular formula C31H34F16N2O4 and a molecular weight of 802.59 g/mol. Its IUPAC name is 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine
• PubChem CID: 23225194
• Molecular Formula: C31H34F16N2O4
• Molecular Weight: 802.59 g/mol
• Exact Mass: 802.23
• IUPAC Name: 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)OC(C)OC)cc2)nc1
• InChI: InChI=1S/C31H34F16N2O4/c1-5-6-7-8-9-10-11-20-16-48-23(49-17-20)21-12-14-22(15-13-21)53-31(46,47)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)52-19(3)51-18(2)50-4/h12-19H,5-11H2,1-4H3
• InChIKey: KQTQCJGZLAFCKG-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.59
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine?

The IUPAC name of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine (CID 23225194) is 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine.

What is the SMILES notation for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine?

The canonical SMILES for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C)OC(C)OC)cc2)nc1.

What is the InChIKey of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine?

The InChIKey is KQTQCJGZLAFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F16N2O4/c1-5-6-7-8-9-10-11-20-16-48-23(49-17-20)21-12-14-22(15-13-21)53-31(46,47)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)52-19(3)51-18(2)50-4/h12-19H,5-11H2,1-4H3.

What are the key properties of 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine?

2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine has a molecular weight of 802.59 g/mol, XLogP of 10.79, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1-(1-methoxyethoxy)ethoxy]octoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 23225194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).