(4-oxo-1-adamantyl) 2,2-difluoroacetate

C12H14F2O3 — CID 58225873

IUPAC(4-oxo-1-adamantyl) 2,2-difluoroacetate
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(F)F
InChIInChI=1S/C12H14F2O3/c13-10(14)11(16)17-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h6-8,10H,1-5H2
InChIKeyVMDKXOUWMSEGMW-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.94
Rot. Bonds2

About (4-oxo-1-adamantyl) 2,2-difluoroacetate

(4-oxo-1-adamantyl) 2,2-difluoroacetate (PubChem CID 58225873) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2,2-difluoroacetate
PubChem CID58225873
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(4-oxo-1-adamantyl) 2,2-difluoroacetate
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(F)F
InChIInChI=1S/C12H14F2O3/c13-10(14)11(16)17-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h6-8,10H,1-5H2
InChIKeyVMDKXOUWMSEGMW-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Adamantyl trifluoroacetate
CID 10879458
3-Fluoro-1-trifluoroacetoxyadamantane
CID 53978294
4-Oxo-1-adamantyl acetate
CID 2843184
Adamantyl caprylate
CID 14795131
(4-Oxo-1-adamantyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 57760048
(4-Oxo-1-adamantyl) 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760049
Sodium (4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760082
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760083
(4-Oxo-1-adamantyl) 3,3,3-trifluoro-2-oxidoperoxysulfanyl-2-(trifluoromethyl)propanoate
CID 57760141
(4-Oxo-1-adamantyl) 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 57760142
1,1-Difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate
CID 57760166
(4-Oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760183

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoroacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoroacetate (CID 58225873) is (4-oxo-1-adamantyl) 2,2-difluoroacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2,2-difluoroacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2,2-difluoroacetate is O=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(F)F.
What is the InChIKey of (4-oxo-1-adamantyl) 2,2-difluoroacetate?
The InChIKey is VMDKXOUWMSEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c13-10(14)11(16)17-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h6-8,10H,1-5H2.
What are the key properties of (4-oxo-1-adamantyl) 2,2-difluoroacetate?
(4-oxo-1-adamantyl) 2,2-difluoroacetate has a molecular weight of 244.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2,2-difluoroacetate is sourced from PubChem (CID 58225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).