4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

C8H9F3O4 — CID 106469924

IUPAC4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1=O
InChIInChI=1S/C8H9F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h1-4H2,(H,13,14)
InChIKeyNRKFQZJSLBCRDR-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.00
Rot. Bonds2

About 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (PubChem CID 106469924) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
PubChem CID106469924
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Name4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1=O
InChIInChI=1S/C8H9F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h1-4H2,(H,13,14)
InChIKeyNRKFQZJSLBCRDR-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
4,4-Difluoro-3-propyloxane-3-carboxylic acid
CID 84780084
Methyl 3-ethyl-4,4-difluorooxane-3-carboxylate
CID 84780085
4-Hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84792077
4-Fluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84793538
3-(2,2-Dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid
CID 84798064
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
CID 84801585
4,4-Difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84803548
3-(3,3,3-Trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid
CID 103719480

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The IUPAC name of 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (CID 106469924) is 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)COCCC1=O.
What is the InChIKey of 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The InChIKey is NRKFQZJSLBCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h1-4H2,(H,13,14).
What are the key properties of 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid has a molecular weight of 226.15 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 106469924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).