methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate

C9H9F2IN2O2 — CID 133100237

IUPACmethyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(I)nc1CN
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)4-2-5(7(10)11)8(12)14-6(4)3-13/h2,7H,3,13H2,1H3
InChIKeyFGIDLFVIBVCXJI-UHFFFAOYSA-N
MW342.08 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate

methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate (PubChem CID 133100237) has the molecular formula C9H9F2IN2O2 and a molecular weight of 342.08 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
PubChem CID133100237
Molecular FormulaC9H9F2IN2O2
Molecular Weight342.08 g/mol
Exact Mass341.97
IUPAC Namemethyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(I)nc1CN
InChIInChI=1S/C9H9F2IN2O2/c1-16-9(15)4-2-5(7(10)11)8(12)14-6(4)3-13/h2,7H,3,13H2,1H3
InChIKeyFGIDLFVIBVCXJI-UHFFFAOYSA-N
XLogP1.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133098700
methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134662437
methyl 6-(aminomethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100734
methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100242
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 6-amino-4-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 130105555
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
methyl 6-(aminomethyl)-2-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 133098701
methyl 2-(aminomethyl)-6-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134685150
ethyl 5-(difluoromethyl)-6-iodo-2-methoxypyridine-3-carboxylate
CID 133102129
ethyl 6-(aminomethyl)-5-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 133098479
methyl 4-(aminomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134673298

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate (CID 133100237) is methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(I)nc1CN.
What is the InChIKey of methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The InChIKey is FGIDLFVIBVCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2IN2O2/c1-16-9(15)4-2-5(7(10)11)8(12)14-6(4)3-13/h2,7H,3,13H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate?
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate has a molecular weight of 342.08 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 133100237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).