3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile

C10H7F2NO2 — CID 141416799

IUPAC3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
SMILESN#CC(F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F2NO2/c11-10(12,5-13)4-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4,6H2
InChIKeyNZHZCXFBZHOUMA-UHFFFAOYSA-N
MW211.17 g/mol
LogP2.12
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile

3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile (PubChem CID 141416799) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
PubChem CID141416799
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
SMILESN#CC(F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H7F2NO2/c11-10(12,5-13)4-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4,6H2
InChIKeyNZHZCXFBZHOUMA-UHFFFAOYSA-N
XLogP2.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
CID 135070357
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
CID 82111101
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile
CID 84751891
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile (CID 141416799) is 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile is N#CC(F)(F)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile?
The InChIKey is NZHZCXFBZHOUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c11-10(12,5-13)4-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4,6H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile?
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile has a molecular weight of 211.17 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile is sourced from PubChem (CID 141416799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).