1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C21H34F6O2 — CID 20743893

About 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 20743893) has the molecular formula C21H34F6O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
• PubChem CID: 20743893
• Molecular Formula: C21H34F6O2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.25
• IUPAC Name: 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
• SMILES: CCC(C)C1CCC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C21H34F6O2/c1-3-15(2)17-9-11-18(12-10-17)19(20(22,23)24,21(25,26)27)29-14-28-13-16-7-5-4-6-8-16/h15-18H,3-14H2,1-2H3
• InChIKey: GXBCNZWMIBITCD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?

The IUPAC name of 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 20743893) is 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

What is the SMILES notation for 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?

The canonical SMILES for 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is CCC(C)C1CCC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?

The InChIKey is GXBCNZWMIBITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F6O2/c1-3-15(2)17-9-11-18(12-10-17)19(20(22,23)24,21(25,26)27)29-14-28-13-16-7-5-4-6-8-16/h15-18H,3-14H2,1-2H3.

What are the key properties of 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?

1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 432.49 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 20743893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).