ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate

C8H13F3O3 — CID 83411463

IUPACethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4-14-6(12)7(13,5(2)3)8(9,10)11/h5,13H,4H2,1-3H3
InChIKeyDHXJDIPUEIWKKF-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate

ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate (PubChem CID 83411463) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate
PubChem CID83411463
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nameethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-4-14-6(12)7(13,5(2)3)8(9,10)11/h5,13H,4H2,1-3H3
InChIKeyDHXJDIPUEIWKKF-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate (CID 83411463) is ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is DHXJDIPUEIWKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-4-14-6(12)7(13,5(2)3)8(9,10)11/h5,13H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate?
ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 214.18 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 83411463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).