2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane

C22H33F9O — CID 20781749

About 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane

2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane (PubChem CID 20781749) has the molecular formula C22H33F9O and a molecular weight of 484.49 g/mol. Its IUPAC name is 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
• PubChem CID: 20781749
• Molecular Formula: C22H33F9O
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.24
• IUPAC Name: 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
• SMILES: CCCCCCCCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H33F9O/c1-4-5-6-7-8-9-12-32-19(21(26,27)28,22(29,30)31)11-10-18(23)16-13-17(20(18,24)25)15(3)14(16)2/h14-17H,4-13H2,1-3H3
• InChIKey: MWFMEGREIKCDKI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?

The IUPAC name of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane (CID 20781749) is 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane.

What is the SMILES notation for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?

The canonical SMILES for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane is CCCCCCCCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?

The InChIKey is MWFMEGREIKCDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F9O/c1-4-5-6-7-8-9-12-32-19(21(26,27)28,22(29,30)31)11-10-18(23)16-13-17(20(18,24)25)15(3)14(16)2/h14-17H,4-13H2,1-3H3.

What are the key properties of 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane?

2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane has a molecular weight of 484.49 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3-trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 20781749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).