2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C27H36F12O3 — CID 21020820

IUPAC2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F12O3/c1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33/h12-21,40H,4-11H2,1-3H3
InChIKeyCRUQNJLYENMQRY-UHFFFAOYSA-N
MW636.56 g/mol
LogP8.31
Rot. Bonds9

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

2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21020820) has the molecular formula C27H36F12O3 and a molecular weight of 636.56 g/mol. Its IUPAC name is 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID21020820
Molecular FormulaC27H36F12O3
Molecular Weight636.56 g/mol
Exact Mass636.25
IUPAC Name2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F12O3/c1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33/h12-21,40H,4-11H2,1-3H3
InChIKeyCRUQNJLYENMQRY-UHFFFAOYSA-N
XLogP8.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21020820) is 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCOCOC(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 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CRUQNJLYENMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F12O3/c1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33/h12-21,40H,4-11H2,1-3H3.
What are the key properties of 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 636.56 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21020820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).