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

C23H26F16O5 — CID 21053300

IUPAC[2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCOCOC(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/C23H26F16O5/c1-8-9(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(3)40)11(13(8)15(14)18(24,41)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-7-42-4/h8-9,11-15,41H,5-7H2,1-4H3
InChIKeyYRYUEUABRHVDGC-UHFFFAOYSA-N
MW686.42 g/mol
LogP7.28
Rot. Bonds9

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

[2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053300) has the molecular formula C23H26F16O5 and a molecular weight of 686.42 g/mol. Its IUPAC name is [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21053300
Molecular FormulaC23H26F16O5
Molecular Weight686.42 g/mol
Exact Mass686.15
IUPAC Name[2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCOCOC(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/C23H26F16O5/c1-8-9(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(3)40)11(13(8)15(14)18(24,41)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-7-42-4/h8-9,11-15,41H,5-7H2,1-4H3
InChIKeyYRYUEUABRHVDGC-UHFFFAOYSA-N
XLogP7.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.42
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-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-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053300) is [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is COCOC(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-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is YRYUEUABRHVDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F16O5/c1-8-9(2)14-12(6-17(21(31,32)33,22(34,35)36)44-10(3)40)11(13(8)15(14)18(24,41)23(37,38)39)5-16(19(25,26)27,20(28,29)30)43-7-42-4/h8-9,11-15,41H,5-7H2,1-4H3.
What are the key properties of [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 686.42 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).