2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid

C13H17F2NO3 — CID 106702329

IUPAC2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)c1cc(OC(F)F)ccc1N
InChIInChI=1S/C13H17F2NO3/c1-3-6-13(2,11(17)18)9-7-8(19-12(14)15)4-5-10(9)16/h4-5,7,12H,3,6,16H2,1-2H3,(H,17,18)
InChIKeyZXULBYVNEKJAGR-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid

2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid (PubChem CID 106702329) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid
PubChem CID106702329
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)c1cc(OC(F)F)ccc1N
InChIInChI=1S/C13H17F2NO3/c1-3-6-13(2,11(17)18)9-7-8(19-12(14)15)4-5-10(9)16/h4-5,7,12H,3,6,16H2,1-2H3,(H,17,18)
InChIKeyZXULBYVNEKJAGR-UHFFFAOYSA-N
XLogP3.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3,5-dichlorophenyl)-2-methylpentanoic acid
CID 106702321
2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
CID 43754107
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858
3-[3-(difluoromethoxy)phenyl]-3-(propylamino)butan-1-ol
CID 65234913
(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
CID 158172797
(2R)-5-[4-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
CID 159935988
6-(difluoromethoxy)-1-ethylindol-3-amine
CID 70844592
2-[4-(difluoromethoxy)phenyl]-2-methylpropanamide
CID 97057512
2-(2-amino-5-fluorophenyl)-2-methylbutanoyl chloride
CID 117047854

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid?
The IUPAC name of 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid (CID 106702329) is 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid is CCCC(C)(C(=O)O)c1cc(OC(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid?
The InChIKey is ZXULBYVNEKJAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-6-13(2,11(17)18)9-7-8(19-12(14)15)4-5-10(9)16/h4-5,7,12H,3,6,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid?
2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid has a molecular weight of 273.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 106702329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).