5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile

C12H12F2N2O2 — CID 60681781

IUPAC5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
SMILESN#CCCCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O2/c13-12(14)17-10-5-4-9(8-11(10)18-12)16-7-3-1-2-6-15/h4-5,8,16H,1-3,7H2
InChIKeyJRKSBIYIOAFXFG-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.11
Rot. Bonds5

About 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile

5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile (PubChem CID 60681781) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
PubChem CID60681781
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
SMILESN#CCCCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O2/c13-12(14)17-10-5-4-9(8-11(10)18-12)16-7-3-1-2-6-15/h4-5,8,16H,1-3,7H2
InChIKeyJRKSBIYIOAFXFG-UHFFFAOYSA-N
XLogP3.11
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile 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 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile?
The IUPAC name of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile (CID 60681781) is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile.
What is the SMILES notation for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile?
The canonical SMILES for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile is N#CCCCCNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile?
The InChIKey is JRKSBIYIOAFXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c13-12(14)17-10-5-4-9(8-11(10)18-12)16-7-3-1-2-6-15/h4-5,8,16H,1-3,7H2.
What are the key properties of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile?
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile has a molecular weight of 254.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile is sourced from PubChem (CID 60681781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).