methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate

C9H7Br2F2NO2 — CID 130070404

IUPACmethyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(Br)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-5(8(12)13)7(11)14-6(4)3-10/h2,8H,3H2,1H3
InChIKeyYTTJYDQPKBIQTC-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.46
Rot. Bonds3

About methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate

methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130070404) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130070404
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Namemethyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(Br)nc1CBr
InChIInChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-5(8(12)13)7(11)14-6(4)3-10/h2,8H,3H2,1H3
InChIKeyYTTJYDQPKBIQTC-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'}

Analyze methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-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

methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 130070389
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100237
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133098700
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
methyl 2-[3-amino-6-bromo-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134669255
methyl 6-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 130084949
methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130090206
methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130075354
methyl 2-[3-bromo-6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134674702
methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134676245

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate (CID 130070404) is methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(Br)nc1CBr.
What is the InChIKey of methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is YTTJYDQPKBIQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c1-16-9(15)4-2-5(8(12)13)7(11)14-6(4)3-10/h2,8H,3H2,1H3.
What are the key properties of methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-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 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130070404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).