1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole

C13H11F2NO2 — CID 43394983

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H11F2NO2/c1-8-3-4-9(2)16(8)10-5-6-11-12(7-10)18-13(14,15)17-11/h3-7H,1-2H3
InChIKeyLPVUQRLMQHRQFA-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.42
Rot. Bonds1

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole (PubChem CID 43394983) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
PubChem CID43394983
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H11F2NO2/c1-8-3-4-9(2)16(8)10-5-6-11-12(7-10)18-13(14,15)17-11/h3-7H,1-2H3
InChIKeyLPVUQRLMQHRQFA-UHFFFAOYSA-N
XLogP3.42
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole (CID 43394983) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The InChIKey is LPVUQRLMQHRQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-8-3-4-9(2)16(8)10-5-6-11-12(7-10)18-13(14,15)17-11/h3-7H,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole has a molecular weight of 251.23 g/mol, XLogP of 3.42, 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)-2,5-dimethylpyrrole is sourced from PubChem (CID 43394983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).