(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate

C28H41F7O4 — CID 59066847

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate (PubChem CID 59066847) has the molecular formula C28H41F7O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate.

Molecular Properties

• Compound Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate
• PubChem CID: 59066847
• Molecular Formula: C28H41F7O4
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.29
• IUPAC Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate
• SMILES: CCOC(C)OC(CC1CC2CC1C(C)C2C(F)(CC)C(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C28H41F7O4/c1-6-25(29,23(36)39-24(5)13-17-8-9-20(24)10-17)22-15(3)21-12-18(22)11-19(21)14-26(27(30,31)32,28(33,34)35)38-16(4)37-7-2/h15-22H,6-14H2,1-5H3
• InChIKey: WRBDYEWEHOAKIE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate?

The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate (CID 59066847) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate.

What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate?

The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate is CCOC(C)OC(CC1CC2CC1C(C)C2C(F)(CC)C(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate?

The InChIKey is WRBDYEWEHOAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F7O4/c1-6-25(29,23(36)39-24(5)13-17-8-9-20(24)10-17)22-15(3)21-12-18(22)11-19(21)14-26(27(30,31)32,28(33,34)35)38-16(4)37-7-2/h15-22H,6-14H2,1-5H3.

What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate?

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate has a molecular weight of 574.62 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate is sourced from PubChem (CID 59066847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).