2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid

C13H17F2NO3 — CID 81269489

IUPAC2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid
SMILESCC(N)(CCCCOc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-13(16,12(17)18)7-2-3-8-19-11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8,16H2,1H3,(H,17,18)
InChIKeyODYPXDGJVLLVOD-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.32
Rot. Bonds7

About 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid

2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid (PubChem CID 81269489) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid
PubChem CID81269489
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid
SMILESCC(N)(CCCCOc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-13(16,12(17)18)7-2-3-8-19-11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8,16H2,1H3,(H,17,18)
InChIKeyODYPXDGJVLLVOD-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 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 ≤ 52.32
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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Related Compounds

5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 81265073
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973
methyl 6-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)hexanoate
CID 81265264
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
6-(2,6-difluorophenoxy)hexan-1-amine
CID 68648906
5-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)pentanamide
CID 81265267
3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
2,8-diamino-2-methyloctanoic acid
CID 87814639
3-(2,6-difluorophenoxy)propan-1-ol
CID 112728266
4-(2,6-difluorophenoxy)butanehydrazide
CID 81268570
6-(2,6-difluorophenoxy)hexan-2-ol
CID 81269753

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid?
The IUPAC name of 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid (CID 81269489) is 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid?
The canonical SMILES for 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid is CC(N)(CCCCOc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid?
The InChIKey is ODYPXDGJVLLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(16,12(17)18)7-2-3-8-19-11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid?
2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,6-difluorophenoxy)-2-methylhexanoic acid is sourced from PubChem (CID 81269489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).