methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate

C13H11F6NO4 — CID 3127878

IUPACmethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4/c1-24-10(22)11(23,13(17,18)19)6-9(21)20-8-4-2-3-7(5-8)12(14,15)16/h2-5,23H,6H2,1H3,(H,20,21)
InChIKeyDFHPCQKBAVUGDF-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate

methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate (PubChem CID 3127878) has the molecular formula C13H11F6NO4 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate
PubChem CID3127878
Molecular FormulaC13H11F6NO4
Molecular Weight359.22 g/mol
Exact Mass359.06
IUPAC Namemethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4/c1-24-10(22)11(23,13(17,18)19)6-9(21)20-8-4-2-3-7(5-8)12(14,15)16/h2-5,23H,6H2,1H3,(H,20,21)
InChIKeyDFHPCQKBAVUGDF-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate (CID 3127878) is methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate is COC(=O)C(O)(CC(=O)Nc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate?
The InChIKey is DFHPCQKBAVUGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4/c1-24-10(22)11(23,13(17,18)19)6-9(21)20-8-4-2-3-7(5-8)12(14,15)16/h2-5,23H,6H2,1H3,(H,20,21).
What are the key properties of methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate?
methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate has a molecular weight of 359.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 3127878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).