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

C8H5BrF2INO2 — CID 134667411

IUPACmethyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)c(Br)c1I
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)6-5(12)4(9)3(2-13-6)7(10)11/h2,7H,1H3
InChIKeyMBVXIKSRNVCVOZ-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.17
Rot. Bonds2

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

methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate (PubChem CID 134667411) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
PubChem CID134667411
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Namemethyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)c(Br)c1I
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)6-5(12)4(9)3(2-13-6)7(10)11/h2,7H,1H3
InChIKeyMBVXIKSRNVCVOZ-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130110498
methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134674291
methyl 4-amino-3-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102191
methyl 4-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 130096872
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134671855
methyl 4-bromo-3,5-difluoropyridine-2-carboxylate
CID 141301095
methyl 4-chloro-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130072747
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 4-amino-3-chloro-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102966
methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 130087266

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate (CID 134667411) is methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate is COC(=O)c1ncc(C(F)F)c(Br)c1I.
What is the InChIKey of methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate?
The InChIKey is MBVXIKSRNVCVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c1-15-8(14)6-5(12)4(9)3(2-13-6)7(10)11/h2,7H,1H3.
What are the key properties of methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate?
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate has a molecular weight of 391.94 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate is sourced from PubChem (CID 134667411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).