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

C30H40F6O2 — CID 123153909

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

2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (PubChem CID 123153909) has the molecular formula C30H40F6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• PubChem CID: 123153909
• Molecular Formula: C30H40F6O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• SMILES: CCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(C(F)=CC(F)(F)F)c(F)c4)CC3)OC2)CC1
• InChI: InChI=1S/C30H40F6O2/c1-2-3-4-5-19-6-8-21(9-7-19)24-17-37-29(38-18-24)22-12-10-20(11-13-22)23-14-25(31)28(26(32)15-23)27(33)16-30(34,35)36/h14-16,19-22,24,29H,2-13,17-18H2,1H3
• InChIKey: YMUDIWDSGWPTGU-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	9.49
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-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The IUPAC name of 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (CID 123153909) is 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

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

The canonical SMILES for 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is CCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(C(F)=CC(F)(F)F)c(F)c4)CC3)OC2)CC1.

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

The InChIKey is YMUDIWDSGWPTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F6O2/c1-2-3-4-5-19-6-8-21(9-7-19)24-17-37-29(38-18-24)22-12-10-20(11-13-22)23-14-25(31)28(26(32)15-23)27(33)16-30(34,35)36/h14-16,19-22,24,29H,2-13,17-18H2,1H3.

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

2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane has a molecular weight of 546.64 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 123153909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).