methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate

C12H15F2NO3 — CID 63269811

IUPACmethyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C12H15F2NO3/c1-15-10(12(16)17-2)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10,15H,5-6H2,1-2H3
InChIKeyQNDCZHAZBOEBIC-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate

methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate (PubChem CID 63269811) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
PubChem CID63269811
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C12H15F2NO3/c1-15-10(12(16)17-2)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10,15H,5-6H2,1-2H3
InChIKeyQNDCZHAZBOEBIC-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
4-(2,5-difluorophenoxy)-2-(ethylamino)butanamide
CID 63269722
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
4-(5-fluoro-2-methylphenoxy)-2-(methylamino)butanamide
CID 102983847
4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63273100
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
methyl 4-(5-fluoro-2-methylphenoxy)-2-(propylamino)butanoate
CID 102983852
2-(cyclopropylamino)-4-(2,5-difluorophenoxy)butanoic acid
CID 63269768
methyl 4-(4-ethyl-2-methoxyphenoxy)-2-(methylamino)butanoate
CID 107668050
methyl 4-(2-butan-2-ylphenoxy)-2-(methylamino)butanoate
CID 63041617

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate (CID 63269811) is methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate is CNC(CCOc1cc(F)ccc1F)C(=O)OC.
What is the InChIKey of methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate?
The InChIKey is QNDCZHAZBOEBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-15-10(12(16)17-2)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10,15H,5-6H2,1-2H3.
What are the key properties of methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate?
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate has a molecular weight of 259.25 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63269811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).