2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane

C30H41F5O2 — CID 123698189

About 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane

2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 123698189) has the molecular formula C30H41F5O2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
• PubChem CID: 123698189
• Molecular Formula: C30H41F5O2
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.30
• IUPAC Name: 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(C2CCC(c3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C30H41F5O2/c1-2-3-4-5-20-18-36-29(37-19-20)24-12-6-21(7-13-24)25-14-15-26(27(31)16-25)22-8-10-23(11-9-22)28(32)17-30(33,34)35/h14-17,20-24,29H,2-13,18-19H2,1H3
• InChIKey: WMIQZQNAWBVNEA-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane (CID 123698189) is 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C2CCC(c3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)c(F)c3)CC2)OC1.

What is the InChIKey of 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The InChIKey is WMIQZQNAWBVNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F5O2/c1-2-3-4-5-20-18-36-29(37-19-20)24-12-6-21(7-13-24)25-14-15-26(27(31)16-25)22-8-10-23(11-9-22)28(32)17-30(33,34)35/h14-17,20-24,29H,2-13,18-19H2,1H3.

What are the key properties of 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 528.65 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 123698189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).