2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

C9H7F3O5 — CID 117383096

IUPAC2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(O)c(O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3O5/c10-9(11,12)4-2-6(14)5(13)1-3(4)7(15)8(16)17/h1-2,7,13-15H,(H,16,17)
InChIKeyHPYMHMIQTPRFPB-UHFFFAOYSA-N
MW252.14 g/mol
LogP1.23
Rot. Bonds2

About 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 117383096) has the molecular formula C9H7F3O5 and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID117383096
Molecular FormulaC9H7F3O5
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(O)c(O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3O5/c10-9(11,12)4-2-6(14)5(13)1-3(4)7(15)8(16)17/h1-2,7,13-15H,(H,16,17)
InChIKeyHPYMHMIQTPRFPB-UHFFFAOYSA-N
XLogP1.23
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-hydroxy-2-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]acetic acid
CID 134639181
2-[2,3-dihydroxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383098
2-[2,5-bis(trifluoromethyl)-4-pyridinyl]-2-hydroxyacetic acid
CID 133094666
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
2-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 46313392
2-hydroxy-2-[5-iodo-2,3-bis(trifluoromethyl)phenyl]acetic acid
CID 134638427
2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 119005684
2-hydroxy-2-[4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 134633857
2-hydroxy-2-[2-methyl-3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 134623020
5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid
CID 66513236
2-(4-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117280331
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (CID 117383096) is 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1cc(O)c(O)cc1C(F)(F)F.
What is the InChIKey of 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is HPYMHMIQTPRFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5/c10-9(11,12)4-2-6(14)5(13)1-3(4)7(15)8(16)17/h1-2,7,13-15H,(H,16,17).
What are the key properties of 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 252.14 g/mol, XLogP of 1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 117383096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).