methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate

C12H11F3O4 — CID 4246784

IUPACmethyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3
InChIKeyJAPSHNKZJDVTJI-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate

methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate (PubChem CID 4246784) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
PubChem CID4246784
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3
InChIKeyJAPSHNKZJDVTJI-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate (CID 4246784) is methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate?
The InChIKey is JAPSHNKZJDVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3.
What are the key properties of methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate?
methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate has a molecular weight of 276.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 4246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).