diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate

C8H11F3O5 — CID 23269079

IUPACdiethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O5/c1-3-15-5(12)7(14,8(9,10)11)6(13)16-4-2/h14H,3-4H2,1-2H3
InChIKeyHEROIOPJACLVJP-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.41
Rot. Bonds4

About diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate

diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate (PubChem CID 23269079) has the molecular formula C8H11F3O5 and a molecular weight of 244.16 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
PubChem CID23269079
Molecular FormulaC8H11F3O5
Molecular Weight244.16 g/mol
Exact Mass244.06
IUPAC Namediethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O5/c1-3-15-5(12)7(14,8(9,10)11)6(13)16-4-2/h14H,3-4H2,1-2H3
InChIKeyHEROIOPJACLVJP-UHFFFAOYSA-N
XLogP0.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10867048
(S)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 11030517
(R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 26985621
Diethyl 2-hydroxy-2-(hydroxymethyl)propanedioate
CID 85730589
Methyl 3,3,3-trifluoro-2-(hydroxymethyl)-2-methoxypropanoate
CID 101915132
Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, butyl ester
CID 9794369
Butan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10198257
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
1,3-Diethyl 2-hydroxy-2-methylpropanedioate
CID 11229253
Methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate
CID 58354392
(3,3,3-Trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate
CID 58354443
argon;ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 87096419

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate (CID 23269079) is diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate is CCOC(=O)C(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The InChIKey is HEROIOPJACLVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5/c1-3-15-5(12)7(14,8(9,10)11)6(13)16-4-2/h14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate has a molecular weight of 244.16 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 23269079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).