1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol

C26H34F12O3 — CID 59071798

About 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol (PubChem CID 59071798) has the molecular formula C26H34F12O3 and a molecular weight of 622.53 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
• PubChem CID: 59071798
• Molecular Formula: C26H34F12O3
• Molecular Weight: 622.53 g/mol
• Exact Mass: 622.23
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
• SMILES: COCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H34F12O3/c1-11-13-4-15(8-21(39,23(27,28)29)24(30,31)32)18(6-13)20(11)19-12(2)17-7-14(19)5-16(17)9-22(25(33,34)35,26(36,37)38)41-10-40-3/h11-20,39H,4-10H2,1-3H3
• InChIKey: NJHXBCTUZGZFLA-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.53
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol (CID 59071798) is 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol is COCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?

The InChIKey is NJHXBCTUZGZFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F12O3/c1-11-13-4-15(8-21(39,23(27,28)29)24(30,31)32)18(6-13)20(11)19-12(2)17-7-14(19)5-16(17)9-22(25(33,34)35,26(36,37)38)41-10-40-3/h11-20,39H,4-10H2,1-3H3.

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol has a molecular weight of 622.53 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol is sourced from PubChem (CID 59071798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).