3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile

C13H14F2N2O3 — CID 71873667

IUPAC3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C13H14F2N2O3/c1-17(4-2-3-16)7-9-5-11-12(19-8-18-11)6-10(9)20-13(14)15/h5-6,13H,2,4,7-8H2,1H3
InChIKeyIRWQAPYIKXVSKM-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.36
Rot. Bonds6

About 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile

3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile (PubChem CID 71873667) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
PubChem CID71873667
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C13H14F2N2O3/c1-17(4-2-3-16)7-9-5-11-12(19-8-18-11)6-10(9)20-13(14)15/h5-6,13H,2,4,7-8H2,1H3
InChIKeyIRWQAPYIKXVSKM-UHFFFAOYSA-N
XLogP2.36
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile (CID 71873667) is 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile is CN(CCC#N)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile?
The InChIKey is IRWQAPYIKXVSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-17(4-2-3-16)7-9-5-11-12(19-8-18-11)6-10(9)20-13(14)15/h5-6,13H,2,4,7-8H2,1H3.
What are the key properties of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile?
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile has a molecular weight of 284.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 71873667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).