ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate

C10H9BrClF2NO2 — CID 134674806

IUPACethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(CCl)nc(Br)c1C(F)F
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)6-3-5(4-12)15-8(11)7(6)9(13)14/h3,9H,2,4H2,1H3
InChIKeyPTCCISZFIMVRFE-UHFFFAOYSA-N
MW328.54 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate

ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 134674806) has the molecular formula C10H9BrClF2NO2 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate
PubChem CID134674806
Molecular FormulaC10H9BrClF2NO2
Molecular Weight328.54 g/mol
Exact Mass326.95
IUPAC Nameethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(CCl)nc(Br)c1C(F)F
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)6-3-5(4-12)15-8(11)7(6)9(13)14/h3,9H,2,4H2,1H3
InChIKeyPTCCISZFIMVRFE-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
CID 130082353
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 6-chloro-2-cyano-3-(difluoromethyl)pyridine-4-carboxylate
CID 134662523
ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685236
ethyl 2-[6-bromo-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134663511
ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 134684348
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134675985
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
CID 122609392
ethyl 6-(aminomethyl)-5-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate (CID 134674806) is ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1cc(CCl)nc(Br)c1C(F)F.
What is the InChIKey of ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is PTCCISZFIMVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)6-3-5(4-12)15-8(11)7(6)9(13)14/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate?
ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-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 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).