methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate

C9H7Br2F2NO2 — CID 130070389

IUPACmethyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(Br)c1CBr
InChIInChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-6(8(12)13)14-7(11)5(4)3-10/h2,8H,3H2,1H3
InChIKeyWCANKXJZKCYQEM-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate

methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 130070389) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
PubChem CID130070389
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Namemethyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(Br)c1CBr
InChIInChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-6(8(12)13)14-7(11)5(4)3-10/h2,8H,3H2,1H3
InChIKeyWCANKXJZKCYQEM-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.96
LogP ≤ 53.46
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 2-bromo-6-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109771
methyl 3-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-4-carboxylate
CID 130082005
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 134670391
2-bromo-6-(difluoromethyl)-3-methoxypyridine-4-carboxylic acid
CID 119013170
methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
CID 172624720
methyl 6-(difluoromethyl)-3-hydroxy-2-iodopyridine-4-carboxylate
CID 130082903
methyl 4-(bromomethyl)-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130084975
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 2-bromo-6-(difluoromethyl)pyridine-4-carboxylate
CID 130095241
methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134667557
methyl 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087279

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate (CID 130070389) is methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(C(F)F)nc(Br)c1CBr.
What is the InChIKey of methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is WCANKXJZKCYQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-6(8(12)13)14-7(11)5(4)3-10/h2,8H,3H2,1H3.
What are the key properties of methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate?
methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate has a molecular weight of 358.96 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 130070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).