ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate

C5H7F3O4 — CID 154013298

IUPACethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
SMILESCCOC(=O)C(O)(O)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-2-12-3(9)4(10,11)5(6,7)8/h10-11H,2H2,1H3
InChIKeyRKKGBMKZLZTVOJ-UHFFFAOYSA-N
MW188.10 g/mol
LogP-0.21
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate

ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate (PubChem CID 154013298) has the molecular formula C5H7F3O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
PubChem CID154013298
Molecular FormulaC5H7F3O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Nameethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
SMILESCCOC(=O)C(O)(O)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-2-12-3(9)4(10,11)5(6,7)8/h10-11H,2H2,1H3
InChIKeyRKKGBMKZLZTVOJ-UHFFFAOYSA-N
XLogP-0.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
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ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate (CID 154013298) is ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate is CCOC(=O)C(O)(O)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate?
The InChIKey is RKKGBMKZLZTVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4/c1-2-12-3(9)4(10,11)5(6,7)8/h10-11H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate?
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate has a molecular weight of 188.10 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate is sourced from PubChem (CID 154013298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).