[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C23H24F16O5 — CID 21053293

IUPAC[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C(C)C(C)C1C2C(O)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H24F16O5/c1-7-8(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(4)41)11(13(7)15(14)18(24,42)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-9(3)40/h7-8,11-15,42H,5-6H2,1-4H3
InChIKeyYABURCHHJDLCIN-UHFFFAOYSA-N
MW684.41 g/mol
LogP7.22
Rot. Bonds7

About [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053293) has the molecular formula C23H24F16O5 and a molecular weight of 684.41 g/mol. Its IUPAC name is [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21053293
Molecular FormulaC23H24F16O5
Molecular Weight684.41 g/mol
Exact Mass684.14
IUPAC Name[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C(C)C(C)C1C2C(O)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H24F16O5/c1-7-8(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(4)41)11(13(7)15(14)18(24,42)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-9(3)40/h7-8,11-15,42H,5-6H2,1-4H3
InChIKeyYABURCHHJDLCIN-UHFFFAOYSA-N
XLogP7.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.41
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053293) is [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CC(=O)OC(CC1C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C(C)C(C)C1C2C(O)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is YABURCHHJDLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F16O5/c1-7-8(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(4)41)11(13(7)15(14)18(24,42)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-9(3)40/h7-8,11-15,42H,5-6H2,1-4H3.
What are the key properties of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 684.41 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).