3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid

C12H16FNO2 — CID 84790187

IUPAC3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(F)cc(C(N)CC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-7(2)8-3-9(5-10(13)4-8)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyAEGAYMXLQKNRIS-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.42
Rot. Bonds4

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

3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid (PubChem CID 84790187) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
PubChem CID84790187
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1cc(F)cc(C(N)CC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-7(2)8-3-9(5-10(13)4-8)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyAEGAYMXLQKNRIS-UHFFFAOYSA-N
XLogP2.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propan-1-ol
CID 84781818
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
3-amino-3-(3-fluoro-5-methylphenyl)propanamide
CID 55255925
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
CID 135367087
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid (CID 84790187) is 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid is CC(C)c1cc(F)cc(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is AEGAYMXLQKNRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7(2)8-3-9(5-10(13)4-8)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid?
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 84790187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).