ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate

C10H9BrF3NO2 — CID 133103881

IUPACethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CBr)c(C(F)F)c1F
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-10(16)8-7(12)6(9(13)14)5(3-11)4-15-8/h4,9H,2-3H2,1H3
InChIKeyVYSAAALSHRQEPS-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.23
Rot. Bonds4

About ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate

ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate (PubChem CID 133103881) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
PubChem CID133103881
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Nameethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CBr)c(C(F)F)c1F
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-10(16)8-7(12)6(9(13)14)5(3-11)4-15-8/h4,9H,2-3H2,1H3
InChIKeyVYSAAALSHRQEPS-UHFFFAOYSA-N
XLogP3.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-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 5-(bromomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103884
ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 133100568
ethyl 5-amino-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134675966
ethyl 5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 133103882
ethyl 5-(difluoromethyl)-3-fluoro-4-methylpyridine-2-carboxylate
CID 133105445
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134678035
ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103341
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate (CID 133103881) is ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate is CCOC(=O)c1ncc(CBr)c(C(F)F)c1F.
What is the InChIKey of ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate?
The InChIKey is VYSAAALSHRQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-2-17-10(16)8-7(12)6(9(13)14)5(3-11)4-15-8/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate?
ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate has a molecular weight of 312.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 133103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).