methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C12H10ClF4NO4 — CID 2961835

IUPACmethyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C12H10ClF4NO4/c1-22-10(20)11(21,12(15,16)17)5-9(19)18-8-3-2-6(13)4-7(8)14/h2-4,21H,5H2,1H3,(H,18,19)
InChIKeyVMPZEXAAZRMGSJ-UHFFFAOYSA-N
MW343.66 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 2961835) has the molecular formula C12H10ClF4NO4 and a molecular weight of 343.66 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID2961835
Molecular FormulaC12H10ClF4NO4
Molecular Weight343.66 g/mol
Exact Mass343.02
IUPAC Namemethyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C12H10ClF4NO4/c1-22-10(20)11(21,12(15,16)17)5-9(19)18-8-3-2-6(13)4-7(8)14/h2-4,21H,5H2,1H3,(H,18,19)
InChIKeyVMPZEXAAZRMGSJ-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 2961835) is methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1F)C(F)(F)F.
What is the InChIKey of methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is VMPZEXAAZRMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4NO4/c1-22-10(20)11(21,12(15,16)17)5-9(19)18-8-3-2-6(13)4-7(8)14/h2-4,21H,5H2,1H3,(H,18,19).
What are the key properties of methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 343.66 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 2961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).