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

C13H16F3NO3 — CID 104644261

IUPACmethyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8-4-5-9(6-10(8)13(14,15)16)17-7-12(2,19)11(18)20-3/h4-6,17,19H,7H2,1-3H3
InChIKeyZILWZCOQKNBEHX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.35
Rot. Bonds4

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

methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate (PubChem CID 104644261) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
PubChem CID104644261
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8-4-5-9(6-10(8)13(14,15)16)17-7-12(2,19)11(18)20-3/h4-6,17,19H,7H2,1-3H3
InChIKeyZILWZCOQKNBEHX-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644737
methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643707
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
ethyl 2-[2-[4-methyl-3-(trifluoromethyl)anilino]ethoxy]acetate
CID 103246942
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
CID 104643876
N,N-dimethyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 54940880
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate (CID 104644261) is methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate is COC(=O)C(C)(O)CNc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate?
The InChIKey is ZILWZCOQKNBEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8-4-5-9(6-10(8)13(14,15)16)17-7-12(2,19)11(18)20-3/h4-6,17,19H,7H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate?
methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 104644261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).