2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid

C10H9F3O4 — CID 117378281

IUPAC2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1c(C(F)(F)F)ccc(O)c1O
InChIInChI=1S/C10H9F3O4/c1-4(9(16)17)7-5(10(11,12)13)2-3-6(14)8(7)15/h2-4,14-15H,1H3,(H,16,17)
InChIKeyDRPWZWPFJDKPIT-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.30
Rot. Bonds2

About 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid

2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117378281) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117378281
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1c(C(F)(F)F)ccc(O)c1O
InChIInChI=1S/C10H9F3O4/c1-4(9(16)17)7-5(10(11,12)13)2-3-6(14)8(7)15/h2-4,14-15H,1H3,(H,16,17)
InChIKeyDRPWZWPFJDKPIT-UHFFFAOYSA-N
XLogP2.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-2,3-dihydroxyphenyl)propanoic acid
CID 117289034
2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
CID 117308570
2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-[2,3-dihydroxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383098
2-(2-chloro-6-hydroxyphenyl)propanoic acid
CID 84733802
2-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 117335936
2-(3-ethyl-2-hydroxy-6-propan-2-ylphenyl)propanoic acid
CID 117345076
3-(hydroxymethyl)-4-(trifluoromethyl)benzene-1,2-diol
CID 84675775
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117489484

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid (CID 117378281) is 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid is CC(C(=O)O)c1c(C(F)(F)F)ccc(O)c1O.
What is the InChIKey of 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DRPWZWPFJDKPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-4(9(16)17)7-5(10(11,12)13)2-3-6(14)8(7)15/h2-4,14-15H,1H3,(H,16,17).
What are the key properties of 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid?
2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 250.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117378281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).