ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

C12H12F2O6 — CID 171866836

IUPACethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2O6/c1-2-18-11(17)10(16)9(15)6-3-4-7-8(5-6)20-12(13,14)19-7/h3-5,9-10,15-16H,2H2,1H3
InChIKeyCJFFFSZAYUFGJI-UHFFFAOYSA-N
MW290.22 g/mol
LogP0.97
Rot. Bonds4

About ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (PubChem CID 171866836) has the molecular formula C12H12F2O6 and a molecular weight of 290.22 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
PubChem CID171866836
Molecular FormulaC12H12F2O6
Molecular Weight290.22 g/mol
Exact Mass290.06
IUPAC Nameethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2O6/c1-2-18-11(17)10(16)9(15)6-3-4-7-8(5-6)20-12(13,14)19-7/h3-5,9-10,15-16H,2H2,1H3
InChIKeyCJFFFSZAYUFGJI-UHFFFAOYSA-N
XLogP0.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
CID 171215707
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (CID 171866836) is ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The InChIKey is CJFFFSZAYUFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O6/c1-2-18-11(17)10(16)9(15)6-3-4-7-8(5-6)20-12(13,14)19-7/h3-5,9-10,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate has a molecular weight of 290.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).