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

C30H33F5O2 — CID 139872861

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

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane (PubChem CID 139872861) has the molecular formula C30H33F5O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
• PubChem CID: 139872861
• Molecular Formula: C30H33F5O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
• SMILES: CCCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C30H33F5O2/c1-2-3-4-5-6-7-21-18-36-29(37-19-21)24-13-14-25-23(17-24)12-11-22(28(25)32)10-8-20-9-15-26(27(31)16-20)30(33,34)35/h9,11-17,21,29H,2-8,10,18-19H2,1H3
• InChIKey: MILGWADCBDHLQM-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	8.94
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-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane?

The IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane (CID 139872861) is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane.

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

The canonical SMILES for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)OC1.

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

The InChIKey is MILGWADCBDHLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5O2/c1-2-3-4-5-6-7-21-18-36-29(37-19-21)24-13-14-25-23(17-24)12-11-22(28(25)32)10-8-20-9-15-26(27(31)16-20)30(33,34)35/h9,11-17,21,29H,2-8,10,18-19H2,1H3.

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

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane has a molecular weight of 520.58 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 139872861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).