ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate

C10H9BrClF2NO2 — CID 134685236

IUPACethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(CCl)cc1Br
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)8-6(11)3-5(4-12)7(15-8)9(13)14/h3,9H,2,4H2,1H3
InChIKeyZPUARETZKLQGSQ-UHFFFAOYSA-N
MW328.54 g/mol
LogP3.70
Rot. Bonds4

About ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate

ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 134685236) has the molecular formula C10H9BrClF2NO2 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
PubChem CID134685236
Molecular FormulaC10H9BrClF2NO2
Molecular Weight328.54 g/mol
Exact Mass326.95
IUPAC Nameethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(CCl)cc1Br
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)8-6(11)3-5(4-12)7(15-8)9(13)14/h3,9H,2,4H2,1H3
InChIKeyZPUARETZKLQGSQ-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 134670794
ethyl 5-amino-3-bromo-6-(difluoromethyl)pyridine-2-carboxylate
CID 134658559
ethyl 5-bromo-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134674811
ethyl 3-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134674901
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 2-[6-amino-5-bromo-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134658560
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
ethyl 5-chloro-6-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134677140
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685610
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100576
ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 134684348

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate (CID 134685236) is ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C(F)F)c(CCl)cc1Br.
What is the InChIKey of ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is ZPUARETZKLQGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)8-6(11)3-5(4-12)7(15-8)9(13)14/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate?
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 328.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134685236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).