2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid

C8H5F3O4 — CID 117317411

IUPAC2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
SMILESO=C(O)C(O)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C8H5F3O4/c9-3-1-2(7(13)8(14)15)6(12)5(11)4(3)10/h1,7,12-13H,(H,14,15)
InChIKeyVSPBCOKRQOMGLC-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.93
Rot. Bonds2

About 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid

2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid (PubChem CID 117317411) has the molecular formula C8H5F3O4 and a molecular weight of 222.12 g/mol. Its IUPAC name is 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
PubChem CID117317411
Molecular FormulaC8H5F3O4
Molecular Weight222.12 g/mol
Exact Mass222.01
IUPAC Name2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
SMILESO=C(O)C(O)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C8H5F3O4/c9-3-1-2(7(13)8(14)15)6(12)5(11)4(3)10/h1,7,12-13H,(H,14,15)
InChIKeyVSPBCOKRQOMGLC-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 117344142
(2R)-2-hydroxy-2-(2,3,5-trifluorophenyl)acetic acid
CID 70080177
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 125129452
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117359300
2-(4-bromo-2-fluoro-3-hydroxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117447192
2-(2-fluoro-5-hydroxy-3-methylphenyl)-2-hydroxyacetic acid
CID 117289043
2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117379954
2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
2-[3-(difluoromethyl)-4,5-difluorophenyl]-2-hydroxyacetic acid
CID 131574789
(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
CID 167713944
2-(4-bromo-2-chloro-5-fluorophenyl)-2-hydroxyacetic acid
CID 171000601

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid (CID 117317411) is 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid is O=C(O)C(O)c1cc(F)c(F)c(F)c1O.
What is the InChIKey of 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid?
The InChIKey is VSPBCOKRQOMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4/c9-3-1-2(7(13)8(14)15)6(12)5(11)4(3)10/h1,7,12-13H,(H,14,15).
What are the key properties of 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid?
2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid has a molecular weight of 222.12 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 117317411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).