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

C8H11F3O4 — CID 84792078

IUPAC3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCOCC1O
InChIInChI=1S/C8H11F3O4/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyDVEOADLEPKZIAZ-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.79
Rot. Bonds2

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

3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid (PubChem CID 84792078) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid
PubChem CID84792078
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCOCC1O
InChIInChI=1S/C8H11F3O4/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyDVEOADLEPKZIAZ-UHFFFAOYSA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-Trifluoro-3-(oxan-4-ylmethoxy)butanoic acid
CID 63072948
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
CID 84801586
4-(2,2,2-Trifluoroethoxymethyl)oxane-4-carboxylic acid
CID 106705371
2,2-Diethyl-4-hydroxy-3-[2-(2-hydroxyethoxy)ethoxy]butanoic acid
CID 19887276
Ethyl 3-hydroxyoxane-4-carboxylate
CID 54375122
Tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate
CID 123680863
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
Ethyl 2-(ethoxymethyl)-3-hydroxy-2-(1-hydroxyethyl)-4-methoxybutanoate
CID 166814608
3-Hydroxyoxane-4-carboxylic acid
CID 82594580
3-Hydroxy-4-methyloxane-4-carboxylic acid
CID 84764212
4-Ethyl-3-hydroxyoxane-4-carboxylic acid
CID 84766617
Methyl 3-hydroxy-4-methyloxane-4-carboxylate
CID 84766618

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid (CID 84792078) is 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCOCC1O.
What is the InChIKey of 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid?
The InChIKey is DVEOADLEPKZIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid?
3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid has a molecular weight of 228.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 84792078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).