2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid

C7H9F3O4 — CID 72775385

IUPAC2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCCOC1(O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c8-7(9,10)6(13)4(5(11)12)2-1-3-14-6/h4,13H,1-3H2,(H,11,12)
InChIKeyYFNZMZTYOWORNJ-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.75
Rot. Bonds1

About 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid

2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid (PubChem CID 72775385) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid
PubChem CID72775385
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCCOC1(O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c8-7(9,10)6(13)4(5(11)12)2-1-3-14-6/h4,13H,1-3H2,(H,11,12)
InChIKeyYFNZMZTYOWORNJ-UHFFFAOYSA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid?
The IUPAC name of 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid (CID 72775385) is 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid?
The canonical SMILES for 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid is O=C(O)C1CCCOC1(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid?
The InChIKey is YFNZMZTYOWORNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c8-7(9,10)6(13)4(5(11)12)2-1-3-14-6/h4,13H,1-3H2,(H,11,12).
What are the key properties of 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid?
2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid has a molecular weight of 214.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 72775385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).