3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen

C12H11F2NO2 — CID 144607700

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
SMILESCc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.[H][H]
InChIInChI=1S/C12H9F2NO2.H2/c1-7-5-15-6-9(7)8-3-2-4-10-11(8)17-12(13,14)16-10;/h2-6,15H,1H3;1H
InChIKeyGPMIUIAVISDRJH-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.56
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen (PubChem CID 144607700) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
PubChem CID144607700
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
SMILESCc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.[H][H]
InChIInChI=1S/C12H9F2NO2.H2/c1-7-5-15-6-9(7)8-3-2-4-10-11(8)17-12(13,14)16-10;/h2-6,15H,1H3;1H
InChIKeyGPMIUIAVISDRJH-UHFFFAOYSA-N
XLogP3.56
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen (CID 144607700) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen is Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.[H][H].
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen?
The InChIKey is GPMIUIAVISDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2.H2/c1-7-5-15-6-9(7)8-3-2-4-10-11(8)17-12(13,14)16-10;/h2-6,15H,1H3;1H.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen has a molecular weight of 239.22 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen is sourced from PubChem (CID 144607700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).