4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile

C13H6F4N2O2 — CID 57016938

IUPAC4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)OC2(F)F
InChIInChI=1S/C13H6F4N2O2/c14-12(15)10-3-1-2-8(9-6-19-5-7(9)4-18)11(10)20-13(16,17)21-12/h1-3,5-6,19H
InChIKeyNKXJBIAUUXHVPI-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.56
Rot. Bonds1

About 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile

4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 57016938) has the molecular formula C13H6F4N2O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile
PubChem CID57016938
Molecular FormulaC13H6F4N2O2
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)OC2(F)F
InChIInChI=1S/C13H6F4N2O2/c14-12(15)10-3-1-2-8(9-6-19-5-7(9)4-18)11(10)20-13(16,17)21-12/h1-3,5-6,19H
InChIKeyNKXJBIAUUXHVPI-UHFFFAOYSA-N
XLogP3.56
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile (CID 57016938) is 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)OC2(F)F.
What is the InChIKey of 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is NKXJBIAUUXHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2/c14-12(15)10-3-1-2-8(9-6-19-5-7(9)4-18)11(10)20-13(16,17)21-12/h1-3,5-6,19H.
What are the key properties of 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile?
4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 298.20 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-8-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 57016938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).