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

C12H13ClF3NO3 — CID 104643892

IUPACmethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3/c1-11(19,10(18)20-2)6-17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,17,19H,6H2,1-2H3
InChIKeyKPJIXCUFHQITRK-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.69
Rot. Bonds4

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

methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate (PubChem CID 104643892) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
PubChem CID104643892
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Namemethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3/c1-11(19,10(18)20-2)6-17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,17,19H,6H2,1-2H3
InChIKeyKPJIXCUFHQITRK-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
CID 104644261
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644737
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
2-(3-chloro-4-methoxyanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109008828
N-(3-chloro-4-methoxyphenyl)-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 109008853
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643707
3-[4-chloro-3-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 62623936
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate (CID 104643892) is methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate?
The InChIKey is KPJIXCUFHQITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-11(19,10(18)20-2)6-17-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,17,19H,6H2,1-2H3.
What are the key properties of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate?
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate has a molecular weight of 311.69 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).