2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H24F18O3 — CID 21063615

IUPAC2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C(CC)C2C(CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24F18O3/c1-3-7-8(4-2)12-10(6-15(42,19(29,30)31)20(32,33)34)9(5-14(41,17(23,24)25)18(26,27)28)11(7)13(12)16(43,21(35,36)37)22(38,39)40/h7-13,41-43H,3-6H2,1-2H3
InChIKeyMPNGYKSVYGENHA-UHFFFAOYSA-N
MW678.39 g/mol
LogP7.49
Rot. Bonds7

About 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21063615) has the molecular formula C22H24F18O3 and a molecular weight of 678.39 g/mol. Its IUPAC name is 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID21063615
Molecular FormulaC22H24F18O3
Molecular Weight678.39 g/mol
Exact Mass678.14
IUPAC Name2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C(CC)C2C(CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24F18O3/c1-3-7-8(4-2)12-10(6-15(42,19(29,30)31)20(32,33)34)9(5-14(41,17(23,24)25)18(26,27)28)11(7)13(12)16(43,21(35,36)37)22(38,39)40/h7-13,41-43H,3-6H2,1-2H3
InChIKeyMPNGYKSVYGENHA-UHFFFAOYSA-N
XLogP7.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.39
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21063615) is 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1C(CC)C2C(CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MPNGYKSVYGENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F18O3/c1-3-7-8(4-2)12-10(6-15(42,19(29,30)31)20(32,33)34)9(5-14(41,17(23,24)25)18(26,27)28)11(7)13(12)16(43,21(35,36)37)22(38,39)40/h7-13,41-43H,3-6H2,1-2H3.
What are the key properties of 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 678.39 g/mol, XLogP of 7.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21063615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).