methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C13H13ClF3NO4 — CID 5235209

IUPACmethyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO4/c1-7-3-4-8(5-9(7)14)18-10(19)6-12(21,11(20)22-2)13(15,16)17/h3-5,21H,6H2,1-2H3,(H,18,19)
InChIKeyIZIAQEZMQCTNMK-UHFFFAOYSA-N
MW339.70 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 5235209) has the molecular formula C13H13ClF3NO4 and a molecular weight of 339.70 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID5235209
Molecular FormulaC13H13ClF3NO4
Molecular Weight339.70 g/mol
Exact Mass339.05
IUPAC Namemethyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO4/c1-7-3-4-8(5-9(7)14)18-10(19)6-12(21,11(20)22-2)13(15,16)17/h3-5,21H,6H2,1-2H3,(H,18,19)
InChIKeyIZIAQEZMQCTNMK-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765001
methyl 4-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765003
(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9070227
2-(4-chloroanilino)-N-(3-chloro-4-methylphenyl)acetamide
CID 9098971
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
2-[3,5-bis(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 7922738
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191563
N-(3-chloro-4-methylphenyl)-3-(2-methoxyethylamino)propanamide
CID 109015255
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 5235209) is methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1ccc(C)c(Cl)c1)C(F)(F)F.
What is the InChIKey of methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is IZIAQEZMQCTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4/c1-7-3-4-8(5-9(7)14)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-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 339.70 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 5235209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).