3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid

C11H13F2NO2 — CID 84792620

IUPAC3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)c(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13F2NO2/c1-5-3-6(2)10(13)8(9(5)12)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyFPJHUFFHWCMPSZ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.71
Rot. Bonds3

About 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid

3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid (PubChem CID 84792620) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
PubChem CID84792620
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)c(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13F2NO2/c1-5-3-6(2)10(13)8(9(5)12)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyFPJHUFFHWCMPSZ-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
CID 117468277
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
CID 117413939
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid (CID 84792620) is 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid is Cc1cc(C)c(F)c(C(CN)C(=O)O)c1F.
What is the InChIKey of 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid?
The InChIKey is FPJHUFFHWCMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-5-3-6(2)10(13)8(9(5)12)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid?
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84792620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).