2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile

C13H11F2NO4 — CID 138605788

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
SMILESCCOCC(=O)C(C#N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H11F2NO4/c1-2-18-7-10(17)9(6-16)8-3-4-11-12(5-8)20-13(14,15)19-11/h3-5,9H,2,7H2,1H3
InChIKeyAQIHPFWXSIHGSU-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.22
Rot. Bonds5

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile (PubChem CID 138605788) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
PubChem CID138605788
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
SMILESCCOCC(=O)C(C#N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H11F2NO4/c1-2-18-7-10(17)9(6-16)8-3-4-11-12(5-8)20-13(14,15)19-11/h3-5,9H,2,7H2,1H3
InChIKeyAQIHPFWXSIHGSU-UHFFFAOYSA-N
XLogP2.22
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
CID 171215707
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
(2R)-2-(4-chlorophenyl)-4-methoxy-3-oxobutanenitrile
CID 41137891
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile (CID 138605788) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile is CCOCC(=O)C(C#N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile?
The InChIKey is AQIHPFWXSIHGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-2-18-7-10(17)9(6-16)8-3-4-11-12(5-8)20-13(14,15)19-11/h3-5,9H,2,7H2,1H3.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile has a molecular weight of 283.23 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile is sourced from PubChem (CID 138605788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).