3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile

C11H7F2NO2 — CID 66748443

IUPAC3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
SMILESN#CC1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C11H7F2NO2/c12-11(13)7(4-14)10(11)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10H,5H2
InChIKeyZOJYEAWFFIVHPU-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.29
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile

3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile (PubChem CID 66748443) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
PubChem CID66748443
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
SMILESN#CC1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C11H7F2NO2/c12-11(13)7(4-14)10(11)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10H,5H2
InChIKeyZOJYEAWFFIVHPU-UHFFFAOYSA-N
XLogP2.29
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropyl]methanamine
CID 126845017
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102569445

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile (CID 66748443) is 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile is N#CC1C(c2ccc3c(c2)OCO3)C1(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile?
The InChIKey is ZOJYEAWFFIVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO2/c12-11(13)7(4-14)10(11)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10H,5H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile?
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile has a molecular weight of 223.18 g/mol, XLogP of 2.29, 1 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-difluorocyclopropane-1-carbonitrile is sourced from PubChem (CID 66748443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).