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

C18H23F5O4 — CID 71233893

IUPAC[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C)(C(F)(F)F)CO1)C(C3)C2
InChIInChI=1S/C18H23F5O4/c1-14(18(21,22)23)8-25-17(26-9-14)11-3-10-4-12(17)7-16(5-10,6-11)27-13(24)15(2,19)20/h10-12H,3-9H2,1-2H3
InChIKeyOKJHFLWYIVTBBT-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.08
Rot. Bonds2

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

[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 71233893) has the molecular formula C18H23F5O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
PubChem CID71233893
Molecular FormulaC18H23F5O4
Molecular Weight398.37 g/mol
Exact Mass398.15
IUPAC Name[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C)(C(F)(F)F)CO1)C(C3)C2
InChIInChI=1S/C18H23F5O4/c1-14(18(21,22)23)8-25-17(26-9-14)11-3-10-4-12(17)7-16(5-10,6-11)27-13(24)15(2,19)20/h10-12H,3-9H2,1-2H3
InChIKeyOKJHFLWYIVTBBT-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The IUPAC name of [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 71233893) is [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The canonical SMILES for [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C)(C(F)(F)F)CO1)C(C3)C2.
What is the InChIKey of [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The InChIKey is OKJHFLWYIVTBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O4/c1-14(18(21,22)23)8-25-17(26-9-14)11-3-10-4-12(17)7-16(5-10,6-11)27-13(24)15(2,19)20/h10-12H,3-9H2,1-2H3.
What are the key properties of [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 398.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 71233893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).