1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol

C8H11F3O3 — CID 135060551

IUPAC1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESC=CCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-5-6(14-5)7(12,13)8(9,10)11/h2,5-6,12-13H,1,3-4H2/t5-,6+/m1/s1
InChIKeyDRIWXKHOZLJGMW-RITPCOANSA-N
MW212.17 g/mol
LogP0.96
Rot. Bonds4

About 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol

1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol (PubChem CID 135060551) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
PubChem CID135060551
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESC=CCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-2-3-4-5-6(14-5)7(12,13)8(9,10)11/h2,5-6,12-13H,1,3-4H2/t5-,6+/m1/s1
InChIKeyDRIWXKHOZLJGMW-RITPCOANSA-N
XLogP0.96
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2,2,3,3-Tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]oct-7-en-2-ol
CID 21195202
(2R)-1-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]oct-7-en-2-ol
CID 53891128
(3-Pent-4-enyloxiran-2-yl)methanol
CID 14017287
[(2S,3S)-3-pent-4-enyloxiran-2-yl]methanol
CID 11008018
[(2R,3R)-3-pent-4-enyloxiran-2-yl]methanol
CID 11018978
[(2S,3R)-3-pent-4-enyloxiran-2-yl]methanol
CID 14017288
1-(2,2,2-Trifluoroethoxy)hept-6-en-2-ol
CID 103216848
(1S)-1-[(2S,3R)-3-methyloxiran-2-yl]pent-4-en-1-ol
CID 130757707
(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]pent-4-en-1-ol
CID 130891167
(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]pent-4-en-1-ol
CID 130927437

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol (CID 135060551) is 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol is C=CCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is DRIWXKHOZLJGMW-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-2-3-4-5-6(14-5)7(12,13)8(9,10)11/h2,5-6,12-13H,1,3-4H2/t5-,6+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 212.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 135060551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).