methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate

C12H13BrF3NO4 — CID 103193251

IUPACmethyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO4/c1-11(19,10(18)20-2)6-17-8-4-3-7(13)5-9(8)21-12(14,15)16/h3-5,17,19H,6H2,1-2H3
InChIKeyXMPGDILLFQBAIK-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.68
Rot. Bonds5

About methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate

methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate (PubChem CID 103193251) has the molecular formula C12H13BrF3NO4 and a molecular weight of 372.14 g/mol. Its IUPAC name is methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
PubChem CID103193251
Molecular FormulaC12H13BrF3NO4
Molecular Weight372.14 g/mol
Exact Mass371.00
IUPAC Namemethyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H13BrF3NO4/c1-11(19,10(18)20-2)6-17-8-4-3-7(13)5-9(8)21-12(14,15)16/h3-5,17,19H,6H2,1-2H3
InChIKeyXMPGDILLFQBAIK-UHFFFAOYSA-N
XLogP2.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
3-[4-bromo-2-(trifluoromethoxy)anilino]-2-methylpropanamide
CID 103193128
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate (CID 103193251) is methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate?
The InChIKey is XMPGDILLFQBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO4/c1-11(19,10(18)20-2)6-17-8-4-3-7(13)5-9(8)21-12(14,15)16/h3-5,17,19H,6H2,1-2H3.
What are the key properties of methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate?
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate has a molecular weight of 372.14 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 103193251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).