methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate

C11H13F2NO3 — CID 104643872

IUPACmethyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1c(F)cccc1F
InChIInChI=1S/C11H13F2NO3/c1-11(16,10(15)17-2)6-14-9-7(12)4-3-5-8(9)13/h3-5,14,16H,6H2,1-2H3
InChIKeyVVVXWOUAKCGGKV-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.30
Rot. Bonds4

About methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643872) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643872
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Namemethyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1c(F)cccc1F
InChIInChI=1S/C11H13F2NO3/c1-11(16,10(15)17-2)6-14-9-7(12)4-3-5-8(9)13/h3-5,14,16H,6H2,1-2H3
InChIKeyVVVXWOUAKCGGKV-UHFFFAOYSA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
CID 104643876
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
methyl 2,2-bis(2,3-difluorophenyl)-2-hydroxyacetate
CID 22574219
methyl 2-hydroxy-2-methyl-3-(2-phenylanilino)propanoate
CID 104643617
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
CID 43725907

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate (CID 104643872) is methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1c(F)cccc1F.
What is the InChIKey of methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is VVVXWOUAKCGGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-11(16,10(15)17-2)6-14-9-7(12)4-3-5-8(9)13/h3-5,14,16H,6H2,1-2H3.
What are the key properties of methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 245.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).