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

C9H7BrF2INO2 — CID 130087266

IUPACmethyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(CBr)c1I
InChIInChI=1S/C9H7BrF2INO2/c1-16-9(15)6-4(8(11)12)3-14-5(2-10)7(6)13/h3,8H,2H2,1H3
InChIKeyFAVMLLKCCKWOSP-UHFFFAOYSA-N
MW405.96 g/mol
LogP3.31
Rot. Bonds3

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

methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate (PubChem CID 130087266) has the molecular formula C9H7BrF2INO2 and a molecular weight of 405.96 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
PubChem CID130087266
Molecular FormulaC9H7BrF2INO2
Molecular Weight405.96 g/mol
Exact Mass404.87
IUPAC Namemethyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(CBr)c1I
InChIInChI=1S/C9H7BrF2INO2/c1-16-9(15)6-4(8(11)12)3-14-5(2-10)7(6)13/h3,8H,2H2,1H3
InChIKeyFAVMLLKCCKWOSP-UHFFFAOYSA-N
XLogP3.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130090206
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 5-(difluoromethyl)-3-hydroxy-2-methylpyridine-4-carboxylate
CID 130083999
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134675412
methyl 2-[6-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 130098249

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate (CID 130087266) is methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate is COC(=O)c1c(C(F)F)cnc(CBr)c1I.
What is the InChIKey of methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The InChIKey is FAVMLLKCCKWOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2INO2/c1-16-9(15)6-4(8(11)12)3-14-5(2-10)7(6)13/h3,8H,2H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate?
methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate has a molecular weight of 405.96 g/mol, XLogP of 3.31, 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)-3-iodopyridine-4-carboxylate is sourced from PubChem (CID 130087266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).