5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid

C13H17F2NO3 — CID 55112098

IUPAC5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-13(16-2,12(17)18)4-3-5-19-11-7-9(14)6-10(15)8-11/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyGSIJGOAMOQYYKV-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.19
Rot. Bonds7

About 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid

5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 55112098) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid
PubChem CID55112098
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-13(16-2,12(17)18)4-3-5-19-11-7-9(14)6-10(15)8-11/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyGSIJGOAMOQYYKV-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid (CID 55112098) is 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CCCOc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is GSIJGOAMOQYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(16-2,12(17)18)4-3-5-19-11-7-9(14)6-10(15)8-11/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 55112098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).