5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile

C8H5BrF2N2O — CID 118435541

IUPAC5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile
SMILESN#Cc1ccc(OC(F)(F)CBr)cn1
InChIInChI=1S/C8H5BrF2N2O/c9-5-8(10,11)14-7-2-1-6(3-12)13-4-7/h1-2,4H,5H2
InChIKeyHKFUPMCDOQSTCH-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.32
Rot. Bonds3

About 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile

5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile (PubChem CID 118435541) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile
PubChem CID118435541
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile
SMILESN#Cc1ccc(OC(F)(F)CBr)cn1
InChIInChI=1S/C8H5BrF2N2O/c9-5-8(10,11)14-7-2-1-6(3-12)13-4-7/h1-2,4H,5H2
InChIKeyHKFUPMCDOQSTCH-UHFFFAOYSA-N
XLogP2.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-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 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile?
The IUPAC name of 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile (CID 118435541) is 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile is N#Cc1ccc(OC(F)(F)CBr)cn1.
What is the InChIKey of 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile?
The InChIKey is HKFUPMCDOQSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-5-8(10,11)14-7-2-1-6(3-12)13-4-7/h1-2,4H,5H2.
What are the key properties of 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile?
5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 118435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).