methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C13H13F4NO4 — CID 11838281

IUPACmethyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cc(C)ccc1F)C(F)(F)F
InChIInChI=1S/C13H13F4NO4/c1-7-3-4-8(14)9(5-7)18-10(19)6-12(21,11(20)22-2)13(15,16)17/h3-5,21H,6H2,1-2H3,(H,18,19)
InChIKeyKJVLJITZHBWMOB-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.93
Rot. Bonds4

About methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 11838281) has the molecular formula C13H13F4NO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID11838281
Molecular FormulaC13H13F4NO4
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Namemethyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cc(C)ccc1F)C(F)(F)F
InChIInChI=1S/C13H13F4NO4/c1-7-3-4-8(14)9(5-7)18-10(19)6-12(21,11(20)22-2)13(15,16)17/h3-5,21H,6H2,1-2H3,(H,18,19)
InChIKeyKJVLJITZHBWMOB-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 11838281) is methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1cc(C)ccc1F)C(F)(F)F.
What is the InChIKey of methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is KJVLJITZHBWMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO4/c1-7-3-4-8(14)9(5-7)18-10(19)6-12(21,11(20)22-2)13(15,16)17/h3-5,21H,6H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 323.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 11838281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).