methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate

C9H7F3O4 — CID 117344142

IUPACmethyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)C(O)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C9H7F3O4/c1-16-9(15)8(14)3-2-4(10)5(11)6(12)7(3)13/h2,8,13-14H,1H3
InChIKeyHERBDDMZGVHPGV-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate

methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate (PubChem CID 117344142) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
PubChem CID117344142
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Namemethyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)C(O)c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C9H7F3O4/c1-16-9(15)8(14)3-2-4(10)5(11)6(12)7(3)13/h2,8,13-14H,1H3
InChIKeyHERBDDMZGVHPGV-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
CID 117317411
methyl 2-(5-ethyl-2,3-difluorophenyl)-2-hydroxyacetate
CID 117332045
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-(2-fluoro-5-hydroxyphenyl)-2-hydroxyacetate
CID 117289036
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
methyl 2-(2-fluoro-3,5-dimethylphenyl)-2-hydroxyacetate
CID 117302719
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466749
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate (CID 117344142) is methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate is COC(=O)C(O)c1cc(F)c(F)c(F)c1O.
What is the InChIKey of methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate?
The InChIKey is HERBDDMZGVHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c1-16-9(15)8(14)3-2-4(10)5(11)6(12)7(3)13/h2,8,13-14H,1H3.
What are the key properties of methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate?
methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate has a molecular weight of 236.14 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate is sourced from PubChem (CID 117344142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).