ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate

C14H16F2O5 — CID 62396774

IUPACethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16F2O5/c1-3-19-12(17)14(15,16)13(2,18)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyPKDAMUMSQWUPHK-UHFFFAOYSA-N
MW302.27 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate

ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate (PubChem CID 62396774) has the molecular formula C14H16F2O5 and a molecular weight of 302.27 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
PubChem CID62396774
Molecular FormulaC14H16F2O5
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16F2O5/c1-3-19-12(17)14(15,16)13(2,18)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyPKDAMUMSQWUPHK-UHFFFAOYSA-N
XLogP1.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)butanamide
CID 65233837
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62399185
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate (CID 62396774) is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate is CCOC(=O)C(F)(F)C(C)(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate?
The InChIKey is PKDAMUMSQWUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O5/c1-3-19-12(17)14(15,16)13(2,18)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,18H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate?
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate has a molecular weight of 302.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 62396774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).