(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol

C8H11F3O3 — CID 144656590

IUPAC(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol
SMILESC=C([C@H]1OCC[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-4(8(9,10)11)7-6(13)5(12)2-3-14-7/h5-7,12-13H,1-3H2/t5-,6+,7-/m1/s1
InChIKeyCYMAZWFATYYKBK-DSYKOEDSSA-N
MW212.17 g/mol
LogP0.62
Rot. Bonds1

About (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol

(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol (PubChem CID 144656590) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol
PubChem CID144656590
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol
SMILESC=C([C@H]1OCC[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-4(8(9,10)11)7-6(13)5(12)2-3-14-7/h5-7,12-13H,1-3H2/t5-,6+,7-/m1/s1
InChIKeyCYMAZWFATYYKBK-DSYKOEDSSA-N
XLogP0.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol (CID 144656590) is (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol is C=C([C@H]1OCC[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol?
The InChIKey is CYMAZWFATYYKBK-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-4(8(9,10)11)7-6(13)5(12)2-3-14-7/h5-7,12-13H,1-3H2/t5-,6+,7-/m1/s1.
What are the key properties of (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol?
(2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol has a molecular weight of 212.17 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane-3,4-diol is sourced from PubChem (CID 144656590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).