methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate

C11H9F3O5 — CID 117445672

IUPACmethyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)C(O)c1cc2c(cc1C(F)(F)F)OCO2
InChIInChI=1S/C11H9F3O5/c1-17-10(16)9(15)5-2-7-8(19-4-18-7)3-6(5)11(12,13)14/h2-3,9,15H,4H2,1H3
InChIKeyHYHPUJLGJPGGID-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate

methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate (PubChem CID 117445672) has the molecular formula C11H9F3O5 and a molecular weight of 278.18 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
PubChem CID117445672
Molecular FormulaC11H9F3O5
Molecular Weight278.18 g/mol
Exact Mass278.04
IUPAC Namemethyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)C(O)c1cc2c(cc1C(F)(F)F)OCO2
InChIInChI=1S/C11H9F3O5/c1-17-10(16)9(15)5-2-7-8(19-4-18-7)3-6(5)11(12,13)14/h2-3,9,15H,4H2,1H3
InChIKeyHYHPUJLGJPGGID-UHFFFAOYSA-N
XLogP1.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
CID 84690463
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate (CID 117445672) is methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate is COC(=O)C(O)c1cc2c(cc1C(F)(F)F)OCO2.
What is the InChIKey of methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate?
The InChIKey is HYHPUJLGJPGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5/c1-17-10(16)9(15)5-2-7-8(19-4-18-7)3-6(5)11(12,13)14/h2-3,9,15H,4H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate?
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate has a molecular weight of 278.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate is sourced from PubChem (CID 117445672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).