ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C6H9F3O3 — CID 11030517

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1
InChIKeyHUCCJSWZXCFGFK-YFKPBYRVSA-N
MW186.13 g/mol
LogP0.86
Rot. Bonds2

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 11030517) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID11030517
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1
InChIKeyHUCCJSWZXCFGFK-YFKPBYRVSA-N
XLogP0.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 11030517) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CCOC(=O)[C@](C)(O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is HUCCJSWZXCFGFK-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 186.13 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 11030517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).