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

C12H15F2NO2 — CID 117359464

IUPAC3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(F)c(F)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-8(10(15)5-11(16)17)12(14)9(13)4-7/h3-4,6,10H,5,15H2,1-2H3,(H,16,17)
InChIKeyHYDMFZZVYBATQJ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.56
Rot. Bonds4

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

3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid (PubChem CID 117359464) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
PubChem CID117359464
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(F)c(F)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-8(10(15)5-11(16)17)12(14)9(13)4-7/h3-4,6,10H,5,15H2,1-2H3,(H,16,17)
InChIKeyHYDMFZZVYBATQJ-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398914
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
1-(2,3-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288734
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-(2,3-difluoro-5-propan-2-ylphenyl)butan-1-amine
CID 117327295
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid (CID 117359464) is 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(F)c(F)c(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is HYDMFZZVYBATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-6(2)7-3-8(10(15)5-11(16)17)12(14)9(13)4-7/h3-4,6,10H,5,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid?
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117359464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).