1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane

C22H38F6O — CID 58051840

About 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane

1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane (PubChem CID 58051840) has the molecular formula C22H38F6O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
• PubChem CID: 58051840
• Molecular Formula: C22H38F6O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.28
• IUPAC Name: 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
• SMILES: CCCCCOC(C)(C1CC(C(C)CC)CC(C(C)(C)C(F)(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C22H38F6O/c1-7-9-10-11-29-20(6,22(26,27)28)18-13-16(15(3)8-2)12-17(14-18)19(4,5)21(23,24)25/h15-18H,7-14H2,1-6H3
• InChIKey: POWZOHJNOAGYEL-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane?

The IUPAC name of 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane (CID 58051840) is 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane.

What is the SMILES notation for 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane?

The canonical SMILES for 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane is CCCCCOC(C)(C1CC(C(C)CC)CC(C(C)(C)C(F)(F)F)C1)C(F)(F)F.

What is the InChIKey of 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane?

The InChIKey is POWZOHJNOAGYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F6O/c1-7-9-10-11-29-20(6,22(26,27)28)18-13-16(15(3)8-2)12-17(14-18)19(4,5)21(23,24)25/h15-18H,7-14H2,1-6H3.

What are the key properties of 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane?

1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane has a molecular weight of 432.53 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane is sourced from PubChem (CID 58051840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).