1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

C19H30F6O2 — CID 59716080

About 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (PubChem CID 59716080) has the molecular formula C19H30F6O2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.

Molecular Properties

• Compound Name: 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
• PubChem CID: 59716080
• Molecular Formula: C19H30F6O2
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.21
• IUPAC Name: 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
• SMILES: CCC(O)COC(C1CCC(C2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H30F6O2/c1-2-16(26)12-27-17(18(20,21)22,19(23,24)25)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13-16,26H,2-12H2,1H3
• InChIKey: RFJLXCHYOIMYPR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?

The IUPAC name of 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (CID 59716080) is 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.

What is the SMILES notation for 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?

The canonical SMILES for 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is CCC(O)COC(C1CCC(C2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?

The InChIKey is RFJLXCHYOIMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F6O2/c1-2-16(26)12-27-17(18(20,21)22,19(23,24)25)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13-16,26H,2-12H2,1H3.

What are the key properties of 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?

1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol has a molecular weight of 404.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-cyclohexylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is sourced from PubChem (CID 59716080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).