ethyl 2-hydroxy-2-(trifluoromethyl)butanoate

C7H11F3O3 — CID 57437841

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

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

ethyl 2-hydroxy-2-(trifluoromethyl)butanoate (PubChem CID 57437841) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)butanoate
PubChem CID57437841
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-3-6(12,7(8,9)10)5(11)13-4-2/h12H,3-4H2,1-2H3
InChIKeyDZSLKSOMGLWOLY-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 2-hydroxy-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)butanoate (CID 57437841) is ethyl 2-hydroxy-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)butanoate?
The InChIKey is DZSLKSOMGLWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-3-6(12,7(8,9)10)5(11)13-4-2/h12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)butanoate?
ethyl 2-hydroxy-2-(trifluoromethyl)butanoate 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 2-hydroxy-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 57437841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).