3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

C10H9F4NO2 — CID 117116266

IUPAC3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-5-1-2-6(7(4-15)9(16)17)8(3-5)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)
InChIKeyLGRNGJXUPAWDEI-UHFFFAOYSA-N
MW251.18 g/mol
LogP1.97
Rot. Bonds3

About 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117116266) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117116266
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-5-1-2-6(7(4-15)9(16)17)8(3-5)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)
InChIKeyLGRNGJXUPAWDEI-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
CID 162153300
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
3-amino-2-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 82607416
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 68716892
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
3-amino-2-[2-(dimethylamino)-5-fluorophenyl]propanoic acid
CID 117325479
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116272
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (CID 117116266) is 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is LGRNGJXUPAWDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-5-1-2-6(7(4-15)9(16)17)8(3-5)10(12,13)14/h1-3,7H,4,15H2,(H,16,17).
What are the key properties of 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 251.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117116266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).