3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid

C12H15F2NO2 — CID 117359416

IUPAC3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)10(11(7)14)8(5-15)12(16)17/h3-4,6,8H,5,15H2,1-2H3,(H,16,17)
InChIKeyJNEBWDWZIMQUTP-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.22
Rot. Bonds4

About 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid

3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid (PubChem CID 117359416) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
PubChem CID117359416
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)10(11(7)14)8(5-15)12(16)17/h3-4,6,8H,5,15H2,1-2H3,(H,16,17)
InChIKeyJNEBWDWZIMQUTP-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
ethyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398911
methyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117362062
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
CID 84794960
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid (CID 117359416) is 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(F)c(C(CN)C(=O)O)c1F.
What is the InChIKey of 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The InChIKey is JNEBWDWZIMQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)10(11(7)14)8(5-15)12(16)17/h3-4,6,8H,5,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.22, 4 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-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117359416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).