6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C11H9F2NO2 — CID 117322689

IUPAC6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(F)(F)c1cc2c(cc1C#N)OCCO2
InChIInChI=1S/C11H9F2NO2/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-5H,2-3H2,1H3
InChIKeyLIHMYGUZFXUIPH-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.44
Rot. Bonds1

About 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 117322689) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID117322689
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(F)(F)c1cc2c(cc1C#N)OCCO2
InChIInChI=1S/C11H9F2NO2/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-5H,2-3H2,1H3
InChIKeyLIHMYGUZFXUIPH-UHFFFAOYSA-N
XLogP2.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 84691739
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 84678952
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 117322689) is 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CC(F)(F)c1cc2c(cc1C#N)OCCO2.
What is the InChIKey of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is LIHMYGUZFXUIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-5H,2-3H2,1H3.
What are the key properties of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 225.19 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 117322689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).