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

C8H5BrClF2NO2 — CID 130108301

IUPACmethyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cc(Cl)c1C(F)F
InChIInChI=1S/C8H5BrClF2NO2/c1-15-8(14)6-5(7(11)12)3(10)2-4(9)13-6/h2,7H,1H3
InChIKeyNMTKRFKRYNBRKL-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.22
Rot. Bonds2

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

methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 130108301) has the molecular formula C8H5BrClF2NO2 and a molecular weight of 300.49 g/mol. Its IUPAC name is methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
PubChem CID130108301
Molecular FormulaC8H5BrClF2NO2
Molecular Weight300.49 g/mol
Exact Mass298.92
IUPAC Namemethyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cc(Cl)c1C(F)F
InChIInChI=1S/C8H5BrClF2NO2/c1-15-8(14)6-5(7(11)12)3(10)2-4(9)13-6/h2,7H,1H3
InChIKeyNMTKRFKRYNBRKL-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(difluoromethyl)-6-fluoro-4-methylpyridine-2-carboxylate
CID 133105053
methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 130070767
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
methyl 2-[6-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134671637
ethyl 4-amino-6-bromo-3-(difluoromethyl)pyridine-2-carboxylate
CID 134684567
2,6-dibromo-4-chloro-3-(difluoromethyl)pyridine
CID 118834001
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 2-bromo-6-(difluoromethyl)pyridine-4-carboxylate
CID 130095241
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
methyl 5-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 130108323
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate (CID 130108301) is methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Br)cc(Cl)c1C(F)F.
What is the InChIKey of methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is NMTKRFKRYNBRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF2NO2/c1-15-8(14)6-5(7(11)12)3(10)2-4(9)13-6/h2,7H,1H3.
What are the key properties of methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate?
methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 300.49 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 130108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).