2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

C7H11F3O5 — CID 139170506

IUPAC2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESO=C(OCC(F)(F)F)C(CO)(CO)CO
InChIInChI=1S/C7H11F3O5/c8-7(9,10)4-15-5(14)6(1-11,2-12)3-13/h11-13H,1-4H2
InChIKeyPLJGIXHRNHYTAA-UHFFFAOYSA-N
MW232.15 g/mol
LogP-0.94
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (PubChem CID 139170506) has the molecular formula C7H11F3O5 and a molecular weight of 232.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
PubChem CID139170506
Molecular FormulaC7H11F3O5
Molecular Weight232.15 g/mol
Exact Mass232.06
IUPAC Name2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESO=C(OCC(F)(F)F)C(CO)(CO)CO
InChIInChI=1S/C7H11F3O5/c8-7(9,10)4-15-5(14)6(1-11,2-12)3-13/h11-13H,1-4H2
InChIKeyPLJGIXHRNHYTAA-UHFFFAOYSA-N
XLogP-0.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
2,2,2-trifluoroethyl 2,2,3,3-tetrafluoropropanoate
CID 134247680
2,2,2-trifluoroethyl 2,2,3,4,4-pentafluorobut-3-enoate
CID 10563131
2,2,2-trifluoroethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 2748479
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[(Z)-4-(2,2,2-trifluoroethoxycarbonyloxy)but-2-enyl] 2,2,2-trifluoroethyl carbonate
CID 102282327
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
2,2,2-trifluoroethyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162982682
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 101259259

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (CID 139170506) is 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is O=C(OCC(F)(F)F)C(CO)(CO)CO.
What is the InChIKey of 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The InChIKey is PLJGIXHRNHYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5/c8-7(9,10)4-15-5(14)6(1-11,2-12)3-13/h11-13H,1-4H2.
What are the key properties of 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate has a molecular weight of 232.15 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is sourced from PubChem (CID 139170506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).