methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate

C10H10BrF2NO2 — CID 130090206

IUPACmethyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)ncc(C(F)F)c1C
InChIInChI=1S/C10H10BrF2NO2/c1-5-6(9(12)13)4-14-7(3-11)8(5)10(15)16-2/h4,9H,3H2,1-2H3
InChIKeyNUOURSHUYIOWOP-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate

methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate (PubChem CID 130090206) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
PubChem CID130090206
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Namemethyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)ncc(C(F)F)c1C
InChIInChI=1S/C10H10BrF2NO2/c1-5-6(9(12)13)4-14-7(3-11)8(5)10(15)16-2/h4,9H,3H2,1-2H3
InChIKeyNUOURSHUYIOWOP-UHFFFAOYSA-N
XLogP3.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.01
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

methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 130087266
methyl 2-amino-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130106595
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 2-amino-5-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 130106593
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 5-(difluoromethyl)-3-hydroxy-2-methylpyridine-4-carboxylate
CID 130083999
methyl 2-[6-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 130098249
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 2-[5-(difluoromethyl)-4-fluoro-3-methyl-2-pyridinyl]acetate
CID 133105429
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate (CID 130090206) is methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate is COC(=O)c1c(CBr)ncc(C(F)F)c1C.
What is the InChIKey of methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate?
The InChIKey is NUOURSHUYIOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-5-6(9(12)13)4-14-7(3-11)8(5)10(15)16-2/h4,9H,3H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate?
methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate has a molecular weight of 294.10 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 130090206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).