(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol

C33H31F23N2O5 — CID 54452192

About (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol

(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol (PubChem CID 54452192) has the molecular formula C33H31F23N2O5 and a molecular weight of 972.57 g/mol. Its IUPAC name is (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol
• PubChem CID: 54452192
• Molecular Formula: C33H31F23N2O5
• Molecular Weight: 972.57 g/mol
• Exact Mass: 972.19
• IUPAC Name: (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol
• SMILES: CCCCCCCCc1cnc(-c2ccc(OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C33H31F23N2O5/c1-2-3-4-5-6-7-8-18-13-57-22(58-14-18)19-9-11-21(12-10-19)61-16-20(59)15-60-17-23(34,35)24(36,37)30(49,50)62-32(53,54)33(55,56)63-31(51,52)28(44,45)26(40,41)25(38,39)27(42,43)29(46,47)48/h9-14,20,59H,2-8,15-17H2,1H3/t20-/m0/s1
• InChIKey: WVRSZANNKQPNRL-FQEVSTJZSA-N
• XLogP: 11.58
• TPSA: 82.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.57
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
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 (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol (CID 54452192) is (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol is CCCCCCCCc1cnc(-c2ccc(OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.

What is the InChIKey of (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol?

The InChIKey is WVRSZANNKQPNRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31F23N2O5/c1-2-3-4-5-6-7-8-18-13-57-22(58-14-18)19-9-11-21(12-10-19)61-16-20(59)15-60-17-23(34,35)24(36,37)30(49,50)62-32(53,54)33(55,56)63-31(51,52)28(44,45)26(40,41)25(38,39)27(42,43)29(46,47)48/h9-14,20,59H,2-8,15-17H2,1H3/t20-/m0/s1.

What are the key properties of (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol?

(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol has a molecular weight of 972.57 g/mol, XLogP of 11.58, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 54452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).