ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate

C11H9BrF2N2O2 — CID 133107669

IUPACethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)c(C(F)F)cc1CBr
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-6(4-12)3-7(10(13)14)8(5-15)16-9/h3,10H,2,4H2,1H3
InChIKeySRQZSCGZYFCRIX-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.96
Rot. Bonds4

About ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate

ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 133107669) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
PubChem CID133107669
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)c(C(F)F)cc1CBr
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-6(4-12)3-7(10(13)14)8(5-15)16-9/h3,10H,2,4H2,1H3
InChIKeySRQZSCGZYFCRIX-UHFFFAOYSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134671978
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100576
ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107850
ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
5-(bromomethyl)-3-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
CID 130078932
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 5-bromo-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134685207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate (CID 133107669) is ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C#N)c(C(F)F)cc1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is SRQZSCGZYFCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-6(4-12)3-7(10(13)14)8(5-15)16-9/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 319.11 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133107669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).