[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

C19H22F8O4 — CID 89393852

IUPAC[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CC(F)(F)F)(C(F)(F)F)CO1)C(C3)C2
InChIInChI=1S/C19H22F8O4/c1-14(20,21)13(28)31-16-4-10-2-11(5-16)18(12(3-10)6-16)29-8-15(9-30-18,19(25,26)27)7-17(22,23)24/h10-12H,2-9H2,1H3
InChIKeyWULMJXCVQKRUPD-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.01
Rot. Bonds3

About [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 89393852) has the molecular formula C19H22F8O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
PubChem CID89393852
Molecular FormulaC19H22F8O4
Molecular Weight466.37 g/mol
Exact Mass466.14
IUPAC Name[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CC(F)(F)F)(C(F)(F)F)CO1)C(C3)C2
InChIInChI=1S/C19H22F8O4/c1-14(20,21)13(28)31-16-4-10-2-11(5-16)18(12(3-10)6-16)29-8-15(9-30-18,19(25,26)27)7-17(22,23)24/h10-12H,2-9H2,1H3
InChIKeyWULMJXCVQKRUPD-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118261393
[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 161143212
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
CID 157288578
[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 167712308
2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
CID 177105951
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
CID 159155571
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051
[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909154
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
CID 156674857
[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 163988817

Frequently Asked Questions

What is the IUPAC name of [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The IUPAC name of [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 89393852) is [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The canonical SMILES for [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CC(F)(F)F)(C(F)(F)F)CO1)C(C3)C2.
What is the InChIKey of [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The InChIKey is WULMJXCVQKRUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F8O4/c1-14(20,21)13(28)31-16-4-10-2-11(5-16)18(12(3-10)6-16)29-8-15(9-30-18,19(25,26)27)7-17(22,23)24/h10-12H,2-9H2,1H3.
What are the key properties of [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 466.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 89393852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).