2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate

C15H20F2O3 — CID 138600715

IUPAC2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H20F2O3/c1-14(16,17)13(19)20-3-2-15-6-9-4-10(7-15)12(18)11(5-9)8-15/h9-11H,2-8H2,1H3
InChIKeyDBBOMDSKNMOCND-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate

2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate (PubChem CID 138600715) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
PubChem CID138600715
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H20F2O3/c1-14(16,17)13(19)20-3-2-15-6-9-4-10(7-15)12(18)11(5-9)8-15/h9-11H,2-8H2,1H3
InChIKeyDBBOMDSKNMOCND-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
5-(2-hydroperoxyethyl)adamantan-2-one
CID 89082879
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate
CID 162587696
[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxo-1-adamantyl)methoxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 170121209
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one
CID 170110105
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate (CID 138600715) is 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate?
The InChIKey is DBBOMDSKNMOCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-14(16,17)13(19)20-3-2-15-6-9-4-10(7-15)12(18)11(5-9)8-15/h9-11H,2-8H2,1H3.
What are the key properties of 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate?
2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate has a molecular weight of 286.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 138600715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).