4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile

C9H7BrF2N2O — CID 130078929

IUPAC4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CBr)cc(C(F)F)nc1CO
InChIInChI=1S/C9H7BrF2N2O/c10-2-5-1-7(9(11)12)14-8(4-15)6(5)3-13/h1,9,15H,2,4H2
InChIKeyRDEUYTSBRHTCQH-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.28
Rot. Bonds3

About 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile

4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile (PubChem CID 130078929) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile
PubChem CID130078929
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(CBr)cc(C(F)F)nc1CO
InChIInChI=1S/C9H7BrF2N2O/c10-2-5-1-7(9(11)12)14-8(4-15)6(5)3-13/h1,9,15H,2,4H2
InChIKeyRDEUYTSBRHTCQH-UHFFFAOYSA-N
XLogP2.28
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-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-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile (CID 130078929) is 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile is N#Cc1c(CBr)cc(C(F)F)nc1CO.
What is the InChIKey of 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile?
The InChIKey is RDEUYTSBRHTCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-2-5-1-7(9(11)12)14-8(4-15)6(5)3-13/h1,9,15H,2,4H2.
What are the key properties of 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile?
4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile has a molecular weight of 277.07 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 130078929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).