2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid

C12H15F2NO2 — CID 117359429

IUPAC2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(CC(N)C(=O)O)c(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)8-3-7(4-11(15)12(16)17)9(13)5-10(8)14/h3,5-6,11H,4,15H2,1-2H3,(H,16,17)
InChIKeyCEIHYFCRLIRDMA-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.04
Rot. Bonds4

About 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid

2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid (PubChem CID 117359429) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
PubChem CID117359429
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(CC(N)C(=O)O)c(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)8-3-7(4-11(15)12(16)17)9(13)5-10(8)14/h3,5-6,11H,4,15H2,1-2H3,(H,16,17)
InChIKeyCEIHYFCRLIRDMA-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoro-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117357572
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
1-(bromomethyl)-2,4-difluoro-5-propan-2-ylbenzene
CID 152963520
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117395987

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid (CID 117359429) is 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(CC(N)C(=O)O)c(F)cc1F.
What is the InChIKey of 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is CEIHYFCRLIRDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-6(2)8-3-7(4-11(15)12(16)17)9(13)5-10(8)14/h3,5-6,11H,4,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid?
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117359429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).