(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate

C28H37F9O3 — CID 21020823

About (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate

(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (PubChem CID 21020823) has the molecular formula C28H37F9O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
• PubChem CID: 21020823
• Molecular Formula: C28H37F9O3
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.26
• IUPAC Name: (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
• SMILES: CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
• InChI: InChI=1S/C28H37F9O3/c1-13-16-9-17(11-25(39,27(32,33)34)28(35,36)37)20(10-16)21(13)12-23(2,26(29,30)31)22(38)40-24(3)18-5-14-4-15(7-18)8-19(24)6-14/h13-21,39H,4-12H2,1-3H3
• InChIKey: NYMDKRJKDCGSJF-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?

The IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (CID 21020823) is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?

The canonical SMILES for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.

What is the InChIKey of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?

The InChIKey is NYMDKRJKDCGSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F9O3/c1-13-16-9-17(11-25(39,27(32,33)34)28(35,36)37)20(10-16)21(13)12-23(2,26(29,30)31)22(38)40-24(3)18-5-14-4-15(7-18)8-19(24)6-14/h13-21,39H,4-12H2,1-3H3.

What are the key properties of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?

(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate has a molecular weight of 592.58 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is sourced from PubChem (CID 21020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).