2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid

C10H10F3NO4 — CID 117416529

IUPAC2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(O)cc(C(F)(F)F)c1O)C(=O)O
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)6-3-5(15)1-4(8(6)16)2-7(14)9(17)18/h1,3,7,15-16H,2,14H2,(H,17,18)
InChIKeyVVOUKHKUOPNPHF-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.07
Rot. Bonds3

About 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid

2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117416529) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117416529
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(O)cc(C(F)(F)F)c1O)C(=O)O
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)6-3-5(15)1-4(8(6)16)2-7(14)9(17)18/h1,3,7,15-16H,2,14H2,(H,17,18)
InChIKeyVVOUKHKUOPNPHF-UHFFFAOYSA-N
XLogP1.07
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-amino-3-[2,5-dihydroxy-3-(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

(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
2-amino-3-[7-(trifluoromethyl)-1H-indol-2-yl]propanoic acid
CID 170880213
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 117416529) is 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid is NC(Cc1cc(O)cc(C(F)(F)F)c1O)C(=O)O.
What is the InChIKey of 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VVOUKHKUOPNPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c11-10(12,13)6-3-5(15)1-4(8(6)16)2-7(14)9(17)18/h1,3,7,15-16H,2,14H2,(H,17,18).
What are the key properties of 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 265.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117416529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).