methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate

C9H7F3O3 — CID 117313680

IUPACmethyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
SMILESCOC(=O)C(O)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H7F3O3/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8,13H,1H3
InChIKeyXYCZHIOKMOFBEQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.31
Rot. Bonds2

About methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate

methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate (PubChem CID 117313680) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
PubChem CID117313680
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
SMILESCOC(=O)C(O)c1c(F)ccc(F)c1F
InChIInChI=1S/C9H7F3O3/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8,13H,1H3
InChIKeyXYCZHIOKMOFBEQ-UHFFFAOYSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
methyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117362062
methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
CID 171863882
methyl 2-(2-fluoro-6-methoxyphenyl)-2-hydroxyacetate
CID 117305035
methyl 2-(6-fluoro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117321227
methyl 2-(2,6-difluoro-3,5-dimethoxyphenyl)-2-hydroxyacetate
CID 117409610
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
ethyl 2-[2,6-difluoro-3-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117404297
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate (CID 117313680) is methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate is COC(=O)C(O)c1c(F)ccc(F)c1F.
What is the InChIKey of methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate?
The InChIKey is XYCZHIOKMOFBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8,13H,1H3.
What are the key properties of methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate?
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate has a molecular weight of 220.15 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate is sourced from PubChem (CID 117313680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).