ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate

C7H11F3O3 — CID 155658088

IUPACethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)CC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-3-13-5(11)6(2,12)4-7(8,9)10/h12H,3-4H2,1-2H3
InChIKeyUMPZFXUFCZIGJR-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.25
Rot. Bonds3

About ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate

ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate (PubChem CID 155658088) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
PubChem CID155658088
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Nameethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)CC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-3-13-5(11)6(2,12)4-7(8,9)10/h12H,3-4H2,1-2H3
InChIKeyUMPZFXUFCZIGJR-UHFFFAOYSA-N
XLogP1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate (CID 155658088) is ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate is CCOC(=O)C(C)(O)CC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The InChIKey is UMPZFXUFCZIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-3-13-5(11)6(2,12)4-7(8,9)10/h12H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate has a molecular weight of 200.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 155658088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).