2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate

C15H22F2O4 — CID 59602370

IUPAC2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22F2O4/c1-13(16,17)12(18)20-2-3-21-15-7-10-4-11(8-15)6-14(19,5-10)9-15/h10-11,19H,2-9H2,1H3
InChIKeyOHZIBDNGHUAUBZ-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.29
Rot. Bonds5

About 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate

2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate (PubChem CID 59602370) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
PubChem CID59602370
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22F2O4/c1-13(16,17)12(18)20-2-3-21-15-7-10-4-11(8-15)6-14(19,5-10)9-15/h10-11,19H,2-9H2,1H3
InChIKeyOHZIBDNGHUAUBZ-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 157188471
2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate
CID 67125005
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate
CID 134444073
2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942519
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate
CID 157265352
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate (CID 59602370) is 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCOC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?
The InChIKey is OHZIBDNGHUAUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-13(16,17)12(18)20-2-3-21-15-7-10-4-11(8-15)6-14(19,5-10)9-15/h10-11,19H,2-9H2,1H3.
What are the key properties of 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate?
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate has a molecular weight of 304.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).