1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

C23H38F6O4 — CID 59716091

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol

1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (PubChem CID 59716091) has the molecular formula C23H38F6O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
• PubChem CID: 59716091
• Molecular Formula: C23H38F6O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.27
• IUPAC Name: 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
• SMILES: CCC(O)COC1CCC(C(C2CCC(OCC(O)CC)CC2)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C23H38F6O4/c1-3-17(30)13-32-19-9-5-15(6-10-19)21(22(24,25)26,23(27,28)29)16-7-11-20(12-8-16)33-14-18(31)4-2/h15-20,30-31H,3-14H2,1-2H3
• InChIKey: FJPANJHGXLAOHY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol (CID 59716091) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol.

What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is CCC(O)COC1CCC(C(C2CCC(OCC(O)CC)CC2)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

The InChIKey is FJPANJHGXLAOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F6O4/c1-3-17(30)13-32-19-9-5-15(6-10-19)21(22(24,25)26,23(27,28)29)16-7-11-20(12-8-16)33-14-18(31)4-2/h15-20,30-31H,3-14H2,1-2H3.

What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol?

1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol has a molecular weight of 492.54 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol is sourced from PubChem (CID 59716091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).