2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane

C30H33F5O3 — CID 139872778

About 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane

2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane (PubChem CID 139872778) has the molecular formula C30H33F5O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
• PubChem CID: 139872778
• Molecular Formula: C30H33F5O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
• SMILES: CCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C30H33F5O3/c1-2-3-4-5-6-21-17-36-29(37-18-21)24-12-13-25-23(16-24)11-10-22(28(25)32)9-7-20-8-14-27(26(31)15-20)38-19-30(33,34)35/h8,10-16,21,29H,2-7,9,17-19H2,1H3
• InChIKey: XKKSKTPXHMBTJR-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane?

The IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane (CID 139872778) is 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane.

What is the SMILES notation for 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane?

The canonical SMILES for 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane is CCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane?

The InChIKey is XKKSKTPXHMBTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5O3/c1-2-3-4-5-6-21-17-36-29(37-18-21)24-12-13-25-23(16-24)11-10-22(28(25)32)9-7-20-8-14-27(26(31)15-20)38-19-30(33,34)35/h8,10-16,21,29H,2-7,9,17-19H2,1H3.

What are the key properties of 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane?

2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane has a molecular weight of 536.58 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane is sourced from PubChem (CID 139872778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).