[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C22H23F9O4 — CID 20615214

About [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 20615214) has the molecular formula C22H23F9O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 20615214
• Molecular Formula: C22H23F9O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 522.15
• IUPAC Name: [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CCC1CCC(C2COC(c3cc(F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(F)c3)OC2)CC1
• InChI: InChI=1S/C22H23F9O4/c1-2-11-3-5-12(6-4-11)14-9-33-18(34-10-14)13-7-15(23)17(16(24)8-13)35-19(32)20(25,26)21(27,28)22(29,30)31/h7-8,11-12,14,18H,2-6,9-10H2,1H3
• InChIKey: KVQOHVPXRKFURD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 20615214) is [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCC1CCC(C2COC(c3cc(F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(F)c3)OC2)CC1.

What is the InChIKey of [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is KVQOHVPXRKFURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9O4/c1-2-11-3-5-12(6-4-11)14-9-33-18(34-10-14)13-7-15(23)17(16(24)8-13)35-19(32)20(25,26)21(27,28)22(29,30)31/h7-8,11-12,14,18H,2-6,9-10H2,1H3.

What are the key properties of [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

[4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 522.40 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl]-2,6-difluorophenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 20615214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).