1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

C11H7F2NO2 — CID 59188176

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#[14C]C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C11H7F2NO2/c12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10/h1-2,5H,3-4H2/i6+2
InChIKeyRGKFSYDEMAFDQP-ZQBYOMGUSA-N
MW225.17 g/mol
LogP2.56
Rot. Bonds1

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (PubChem CID 59188176) has the molecular formula C11H7F2NO2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
PubChem CID59188176
Molecular FormulaC11H7F2NO2
Molecular Weight225.17 g/mol
Exact Mass225.05
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#[14C]C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C11H7F2NO2/c12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10/h1-2,5H,3-4H2/i6+2
InChIKeyRGKFSYDEMAFDQP-ZQBYOMGUSA-N
XLogP2.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentan-1-amine
CID 117354591
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 153410836
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
3-(2,2-difluoro-1,3-benzodioxol-5-yl)azetidin-3-amine;hydrochloride
CID 166607927
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,3,3-tetramethylcyclopropane-1-carbonyl chloride
CID 134452715
2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 158133647
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
CID 89228843

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (CID 59188176) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is N#[14C]C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The InChIKey is RGKFSYDEMAFDQP-ZQBYOMGUSA-N. The full InChI is InChI=1S/C11H7F2NO2/c12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10/h1-2,5H,3-4H2/i6+2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile has a molecular weight of 225.17 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 59188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).