[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

C18H24F6O5 — CID 130310919

IUPAC[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCC(OC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C1CC2CCC1C2
InChIInChI=1S/C18H24F6O5/c1-9(28-13(25)8-16(27,17(19,20)21)18(22,23)24)14(26)29-15(2,3)12-7-10-4-5-11(12)6-10/h9-12,27H,4-8H2,1-3H3
InChIKeyYWSNGXWPSFARIB-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.92
Rot. Bonds6

About [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (PubChem CID 130310919) has the molecular formula C18H24F6O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
PubChem CID130310919
Molecular FormulaC18H24F6O5
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCC(OC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C1CC2CCC1C2
InChIInChI=1S/C18H24F6O5/c1-9(28-13(25)8-16(27,17(19,20)21)18(22,23)24)14(26)29-15(2,3)12-7-10-4-5-11(12)6-10/h9-12,27H,4-8H2,1-3H3
InChIKeyYWSNGXWPSFARIB-UHFFFAOYSA-N
XLogP3.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2-methylpropanoate;ethane
CID 123922780
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
CID 90911284
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
CID 118503786
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 22525444
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
CID 91283405
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl piperidine-1-carboxylate
CID 170530193
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The IUPAC name of [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (CID 130310919) is [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is CC(OC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C1CC2CCC1C2.
What is the InChIKey of [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The InChIKey is YWSNGXWPSFARIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O5/c1-9(28-13(25)8-16(27,17(19,20)21)18(22,23)24)14(26)29-15(2,3)12-7-10-4-5-11(12)6-10/h9-12,27H,4-8H2,1-3H3.
What are the key properties of [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate has a molecular weight of 434.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 130310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).